(Z)-3-[4-chloro-2-[(E)-2-phenylethenyl]anilino]-1,3-diphenylprop-2-en-1-one

C29H22ClNO — CID 135072365

IUPAC(Z)-3-[4-chloro-2-[(E)-2-phenylethenyl]anilino]-1,3-diphenylprop-2-en-1-one
SMILESO=C(/C=C(\Nc1ccc(Cl)cc1/C=C/c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H22ClNO/c30-26-18-19-27(25(20-26)17-16-22-10-4-1-5-11-22)31-28(23-12-6-2-7-13-23)21-29(32)24-14-8-3-9-15-24/h1-21,31H/b17-16+,28-21-
InChIKeyDGBVIWPLXFWRSN-YHCDYRNHSA-N
MW435.95 g/mol
LogP7.85
Rot. Bonds7

About (Z)-3-[4-chloro-2-[(E)-2-phenylethenyl]anilino]-1,3-diphenylprop-2-en-1-one

(Z)-3-[4-chloro-2-[(E)-2-phenylethenyl]anilino]-1,3-diphenylprop-2-en-1-one (PubChem CID 135072365) has the molecular formula C29H22ClNO and a molecular weight of 435.95 g/mol. Its IUPAC name is (Z)-3-[4-chloro-2-[(E)-2-phenylethenyl]anilino]-1,3-diphenylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[4-chloro-2-[(E)-2-phenylethenyl]anilino]-1,3-diphenylprop-2-en-1-one
PubChem CID135072365
Molecular FormulaC29H22ClNO
Molecular Weight435.95 g/mol
Exact Mass435.14
IUPAC Name(Z)-3-[4-chloro-2-[(E)-2-phenylethenyl]anilino]-1,3-diphenylprop-2-en-1-one
SMILESO=C(/C=C(\Nc1ccc(Cl)cc1/C=C/c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H22ClNO/c30-26-18-19-27(25(20-26)17-16-22-10-4-1-5-11-22)31-28(23-12-6-2-7-13-23)21-29(32)24-14-8-3-9-15-24/h1-21,31H/b17-16+,28-21-
InChIKeyDGBVIWPLXFWRSN-YHCDYRNHSA-N
XLogP7.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.95
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(Z)-3-[4-chloro-2-[(E)-2-phenylethenyl]anilino]-3-phenylprop-2-enenitrile
CID 135071522
(E)-3-(4-chloro-2-iodoanilino)-1,3-diphenylprop-2-en-1-one
CID 166437412
N-[2-[[3-(4-chlorophenyl)-3-oxo-1-phenylprop-1-enyl]amino]phenyl]acetamide
CID 175155233
(3R)-3-[4-chloro-2-(2-phenylethenyl)anilino]butanoic acid;hydrochloride
CID 66724785
(E)-3-(2-bromoanilino)-1,3-diphenylprop-2-en-1-one
CID 15112394
4-chloro-2-[(E)-2-phenylethenyl]benzamide
CID 10106537
(Z)-3-(2-bromo-4-methoxyanilino)-1,3-diphenylprop-2-en-1-one
CID 141419848
1-(4-chlorophenyl)-3-[4-[(E)-3-phenylprop-2-enoyl]phenyl]urea
CID 11176351
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
5-chloro-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 23292129
2,4-dichloro-1-(2-phenylethenyl)benzene
CID 66779322
(Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one
CID 5408006

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-chloro-2-[(E)-2-phenylethenyl]anilino]-1,3-diphenylprop-2-en-1-one?
The IUPAC name of (Z)-3-[4-chloro-2-[(E)-2-phenylethenyl]anilino]-1,3-diphenylprop-2-en-1-one (CID 135072365) is (Z)-3-[4-chloro-2-[(E)-2-phenylethenyl]anilino]-1,3-diphenylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-[4-chloro-2-[(E)-2-phenylethenyl]anilino]-1,3-diphenylprop-2-en-1-one?
The canonical SMILES for (Z)-3-[4-chloro-2-[(E)-2-phenylethenyl]anilino]-1,3-diphenylprop-2-en-1-one is O=C(/C=C(\Nc1ccc(Cl)cc1/C=C/c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of (Z)-3-[4-chloro-2-[(E)-2-phenylethenyl]anilino]-1,3-diphenylprop-2-en-1-one?
The InChIKey is DGBVIWPLXFWRSN-YHCDYRNHSA-N. The full InChI is InChI=1S/C29H22ClNO/c30-26-18-19-27(25(20-26)17-16-22-10-4-1-5-11-22)31-28(23-12-6-2-7-13-23)21-29(32)24-14-8-3-9-15-24/h1-21,31H/b17-16+,28-21-.
What are the key properties of (Z)-3-[4-chloro-2-[(E)-2-phenylethenyl]anilino]-1,3-diphenylprop-2-en-1-one?
(Z)-3-[4-chloro-2-[(E)-2-phenylethenyl]anilino]-1,3-diphenylprop-2-en-1-one has a molecular weight of 435.95 g/mol, XLogP of 7.85, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-chloro-2-[(E)-2-phenylethenyl]anilino]-1,3-diphenylprop-2-en-1-one is sourced from PubChem (CID 135072365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).