Standard Compound Records

Database Entry: cq_16255

2D-Structure

3D-Structure

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Basic Information

Name:4-Chlorochalcone;3-(4-Chlorophenyl)-1-phenyl-2-propen-1-one
Synonyms:4-Chlorochalcone;3-(4-Chlorophenyl)-1-phenyl-2-propen-1-one
Molecular Weight:242.70024
Formula:C15H11ClO
CAS:956-04-7
Isomeric SMILES:[H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)\C([H])=C(/[H])C2=C([H])C([H])=C(Cl)C([H])=C2[H]
Canonical SMILES:
InChI:InChI=1/C15H11ClO/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11H/b11-8+
Experimental Water Solubility:
Predicted Water Solubility:5.5 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):4.30 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C14585
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3171225,22,4109128.5N_AN_AN_A
2C4251717,18,121414133.5N_AN_AN_A
3C3181225,23,599128.5N_AN_AN_A
4C3231518,27,1066128.0N_AN_AN_A
5C4271923,22,241212133.5N_AN_AN_A
6C3221527,17,976128.0N_AN_AN_A
7Cl128251616N_AN_AN_AN_A
8C3241627,19,1188145.0N_AN_AN_A
9C3191324,26,61111121.5N_AN_AN_A
10C4261819,28,131515189.5N_AN_AN_A
11C4282026,20,211313138.0N_AN_AN_A
12O139261717N_AN_AN_AN_A
13C3201428,15,744130.0N_AN_AN_A
14C3151120,14,222129.5N_AN_AN_A
15C3141015,16,111134.5N_AN_AN_A
16C3161114,21,332129.5N_AN_AN_A
17C3211416,28,854130.0N_AN_AN_A
18H4317N_AN_A7.62N_AN_AN_A
19H5318N_AN_A7.62N_AN_AN_A
20H10623N_AN_A7.24N_AN_AN_A
21H9622N_AN_A7.24N_AN_AN_A
22H11724N_AN_A7.9N_AN_AN_A
23H6419N_AN_A7.56N_AN_AN_A
24H7520N_AN_A7.81N_AN_AN_A
25H2215N_AN_A7.49N_AN_AN_A
26H1114N_AN_A7.73N_AN_AN_A
27H3216N_AN_A7.49N_AN_AN_A
28H8521N_AN_A7.81N_AN_AN_A

Mass Spectra related

C12N14 Mass data:242.049842685
C13N14 Mass data:257.100165252
C12N15 Mass data:242.049842685
C13N15 Mass data:257.100165252

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: