N-[(Z)-1-(3-chlorophenyl)-3-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide

C32H25ClN2O3 — CID 22786962

IUPACN-[(Z)-1-(3-chlorophenyl)-3-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1cccc(/C=C/C(=O)c2ccc(NC(=O)/C(=C/c3cccc(Cl)c3)NC(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C32H25ClN2O3/c1-22-7-5-8-23(19-22)13-18-30(36)25-14-16-28(17-15-25)34-32(38)29(21-24-9-6-12-27(33)20-24)35-31(37)26-10-3-2-4-11-26/h2-21H,1H3,(H,34,38)(H,35,37)/b18-13+,29-21-
InChIKeyIRRAUAIVXXVWJK-QUPQTCDRSA-N
MW521.02 g/mol
LogP6.95
Rot. Bonds8

About N-[(Z)-1-(3-chlorophenyl)-3-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(3-chlorophenyl)-3-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22786962) has the molecular formula C32H25ClN2O3 and a molecular weight of 521.02 g/mol. Its IUPAC name is N-[(Z)-1-(3-chlorophenyl)-3-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(3-chlorophenyl)-3-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22786962
Molecular FormulaC32H25ClN2O3
Molecular Weight521.02 g/mol
Exact Mass520.16
IUPAC NameN-[(Z)-1-(3-chlorophenyl)-3-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1cccc(/C=C/C(=O)c2ccc(NC(=O)/C(=C/c3cccc(Cl)c3)NC(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C32H25ClN2O3/c1-22-7-5-8-23(19-22)13-18-30(36)25-14-16-28(17-15-25)34-32(38)29(21-24-9-6-12-27(33)20-24)35-31(37)26-10-3-2-4-11-26/h2-21H,1H3,(H,34,38)(H,35,37)/b18-13+,29-21-
InChIKeyIRRAUAIVXXVWJK-QUPQTCDRSA-N
XLogP6.95
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.02
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]anilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787342
N-[(Z)-3-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 22787786
N-[(Z)-3-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094652
N-[(Z)-3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]anilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 23094552
N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 23094539
N-[(Z)-1-(3-chlorophenyl)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22786941
N-[(Z)-3-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]anilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094679
N-[(Z)-1-(3-bromophenyl)-3-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 23094730
N-[(Z)-3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787269
N-[(Z)-1-(4-chlorophenyl)-3-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22786976
N-[(Z)-3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 23094587
N-[(Z)-3-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 22787855

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(3-chlorophenyl)-3-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(3-chlorophenyl)-3-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22786962) is N-[(Z)-1-(3-chlorophenyl)-3-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(3-chlorophenyl)-3-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(3-chlorophenyl)-3-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1cccc(/C=C/C(=O)c2ccc(NC(=O)/C(=C/c3cccc(Cl)c3)NC(=O)c3ccccc3)cc2)c1.
What is the InChIKey of N-[(Z)-1-(3-chlorophenyl)-3-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is IRRAUAIVXXVWJK-QUPQTCDRSA-N. The full InChI is InChI=1S/C32H25ClN2O3/c1-22-7-5-8-23(19-22)13-18-30(36)25-14-16-28(17-15-25)34-32(38)29(21-24-9-6-12-27(33)20-24)35-31(37)26-10-3-2-4-11-26/h2-21H,1H3,(H,34,38)(H,35,37)/b18-13+,29-21-.
What are the key properties of N-[(Z)-1-(3-chlorophenyl)-3-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(3-chlorophenyl)-3-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 521.02 g/mol, XLogP of 6.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(3-chlorophenyl)-3-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22786962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).