(E)-3-(4-chlorophenyl)-1,2-diphenylprop-2-en-1-one

C21H15ClO — CID 5466800

IUPAC(E)-3-(4-chlorophenyl)-1,2-diphenylprop-2-en-1-one
SMILESO=C(/C(=C/c1ccc(Cl)cc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H15ClO/c22-19-13-11-16(12-14-19)15-20(17-7-3-1-4-8-17)21(23)18-9-5-2-6-10-18/h1-15H/b20-15+
InChIKeyCFOUQRQVAWHVTI-HMMYKYKNSA-N
MW318.80 g/mol
LogP5.76
Rot. Bonds4

About (E)-3-(4-chlorophenyl)-1,2-diphenylprop-2-en-1-one

(E)-3-(4-chlorophenyl)-1,2-diphenylprop-2-en-1-one (PubChem CID 5466800) has the molecular formula C21H15ClO and a molecular weight of 318.80 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1,2-diphenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1,2-diphenylprop-2-en-1-one
PubChem CID5466800
Molecular FormulaC21H15ClO
Molecular Weight318.80 g/mol
Exact Mass318.08
IUPAC Name(E)-3-(4-chlorophenyl)-1,2-diphenylprop-2-en-1-one
SMILESO=C(/C(=C/c1ccc(Cl)cc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H15ClO/c22-19-13-11-16(12-14-19)15-20(17-7-3-1-4-8-17)21(23)18-9-5-2-6-10-18/h1-15H/b20-15+
InChIKeyCFOUQRQVAWHVTI-HMMYKYKNSA-N
XLogP5.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.80
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-fluorophenyl)-1,2-diphenylprop-2-en-1-one
CID 5388476
(E)-2,3-bis(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 5378867
(Z)-2-(4-chlorophenyl)-3-hydroxy-1-phenylprop-2-en-1-one
CID 11817774
(Z)-2,3-bis(4-chlorophenyl)prop-2-enoic acid
CID 6276844
(Z)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
CID 7063195
(E)-3-(4-chlorophenyl)-2-phenyl-1-(2,3,4,7-tetrahydro-1H-azepin-5-yl)prop-2-en-1-one
CID 155704159
4-[(Z)-2-carboxy-2-(4-chlorophenyl)ethenyl]benzoic acid
CID 83955767
(Z)-1-(4-methoxyphenyl)-2,3-diphenylprop-2-en-1-one
CID 5372226
(Z)-2,3-diphenylprop-2-enoyl chloride
CID 12558834
1-chloro-4-[(E)-2-phenylbut-1-enyl]benzene
CID 72793482
(E)-N-[(4-chlorophenyl)methyl]-2,3-diphenylprop-2-enamide
CID 6523064
(E)-N-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 1316041

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1,2-diphenylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1,2-diphenylprop-2-en-1-one (CID 5466800) is (E)-3-(4-chlorophenyl)-1,2-diphenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1,2-diphenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1,2-diphenylprop-2-en-1-one is O=C(/C(=C/c1ccc(Cl)cc1)c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1,2-diphenylprop-2-en-1-one?
The InChIKey is CFOUQRQVAWHVTI-HMMYKYKNSA-N. The full InChI is InChI=1S/C21H15ClO/c22-19-13-11-16(12-14-19)15-20(17-7-3-1-4-8-17)21(23)18-9-5-2-6-10-18/h1-15H/b20-15+.
What are the key properties of (E)-3-(4-chlorophenyl)-1,2-diphenylprop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1,2-diphenylprop-2-en-1-one has a molecular weight of 318.80 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1,2-diphenylprop-2-en-1-one is sourced from PubChem (CID 5466800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).