(E)-3-(2-chlorophenyl)-N-[(S)-(4-methylphenyl)-phenylmethyl]-2-phenylprop-2-enamide

C29H24ClNO — CID 38020071

IUPAC(E)-3-(2-chlorophenyl)-N-[(S)-(4-methylphenyl)-phenylmethyl]-2-phenylprop-2-enamide
SMILESCc1ccc([C@@H](NC(=O)/C(=C/c2ccccc2Cl)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H24ClNO/c1-21-16-18-24(19-17-21)28(23-12-6-3-7-13-23)31-29(32)26(22-10-4-2-5-11-22)20-25-14-8-9-15-27(25)30/h2-20,28H,1H3,(H,31,32)/b26-20+/t28-/m0/s1
InChIKeyCTORWBGLZSSAKN-NIJSQZSCSA-N
MW437.97 g/mol
LogP7.09
Rot. Bonds6

About (E)-3-(2-chlorophenyl)-N-[(S)-(4-methylphenyl)-phenylmethyl]-2-phenylprop-2-enamide

(E)-3-(2-chlorophenyl)-N-[(S)-(4-methylphenyl)-phenylmethyl]-2-phenylprop-2-enamide (PubChem CID 38020071) has the molecular formula C29H24ClNO and a molecular weight of 437.97 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[(S)-(4-methylphenyl)-phenylmethyl]-2-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[(S)-(4-methylphenyl)-phenylmethyl]-2-phenylprop-2-enamide
PubChem CID38020071
Molecular FormulaC29H24ClNO
Molecular Weight437.97 g/mol
Exact Mass437.15
IUPAC Name(E)-3-(2-chlorophenyl)-N-[(S)-(4-methylphenyl)-phenylmethyl]-2-phenylprop-2-enamide
SMILESCc1ccc([C@@H](NC(=O)/C(=C/c2ccccc2Cl)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H24ClNO/c1-21-16-18-24(19-17-21)28(23-12-6-3-7-13-23)31-29(32)26(22-10-4-2-5-11-22)20-25-14-8-9-15-27(25)30/h2-20,28H,1H3,(H,31,32)/b26-20+/t28-/m0/s1
InChIKeyCTORWBGLZSSAKN-NIJSQZSCSA-N
XLogP7.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.97
LogP ≤ 57.09
H-Bond Donors ≤ 51
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-(2-chlorophenyl)-N-[(2S)-3-methylbutan-2-yl]-2-phenylprop-2-enamide
CID 100561841
(E)-N-[(2S)-butan-2-yl]-3-(2-chlorophenyl)-2-phenylprop-2-enamide
CID 807795
3-(2-chlorophenyl)-N-(2,5-dimethylphenyl)-2-phenylprop-2-enamide
CID 2915971
(E)-3-(2-chlorophenyl)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-phenylprop-2-enamide
CID 38015442
N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide
CID 8798062
(E)-3-(2-chlorophenyl)-2-phenyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 133191082
(E)-3-(2-chlorophenyl)-N-(2,3-dimethylphenyl)-2-phenylprop-2-enamide
CID 2175514
(E)-3-(2-chlorophenyl)-N-(2,6-diethylphenyl)-2-phenylprop-2-enamide
CID 126140872
(E)-3-(furan-2-yl)-N-[1-(4-methylphenyl)ethyl]-2-phenylprop-2-enamide
CID 43886752
2-[(2-chlorophenyl)methylidene]-N,N'-bis(4-methylphenyl)propanediamide
CID 7970977
(E)-3-(2-chlorophenyl)-N-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 1334364
N-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]benzamide
CID 92500168

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[(S)-(4-methylphenyl)-phenylmethyl]-2-phenylprop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[(S)-(4-methylphenyl)-phenylmethyl]-2-phenylprop-2-enamide (CID 38020071) is (E)-3-(2-chlorophenyl)-N-[(S)-(4-methylphenyl)-phenylmethyl]-2-phenylprop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[(S)-(4-methylphenyl)-phenylmethyl]-2-phenylprop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[(S)-(4-methylphenyl)-phenylmethyl]-2-phenylprop-2-enamide is Cc1ccc([C@@H](NC(=O)/C(=C/c2ccccc2Cl)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[(S)-(4-methylphenyl)-phenylmethyl]-2-phenylprop-2-enamide?
The InChIKey is CTORWBGLZSSAKN-NIJSQZSCSA-N. The full InChI is InChI=1S/C29H24ClNO/c1-21-16-18-24(19-17-21)28(23-12-6-3-7-13-23)31-29(32)26(22-10-4-2-5-11-22)20-25-14-8-9-15-27(25)30/h2-20,28H,1H3,(H,31,32)/b26-20+/t28-/m0/s1.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[(S)-(4-methylphenyl)-phenylmethyl]-2-phenylprop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[(S)-(4-methylphenyl)-phenylmethyl]-2-phenylprop-2-enamide has a molecular weight of 437.97 g/mol, XLogP of 7.09, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[(S)-(4-methylphenyl)-phenylmethyl]-2-phenylprop-2-enamide is sourced from PubChem (CID 38020071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).