(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-chlorophenyl)prop-2-enamide

C31H25ClN2O3 — CID 11341175

IUPAC(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESCc1ccc(CC(=O)Nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C31H25ClN2O3/c1-21-7-9-23(10-8-21)19-30(36)34-28-17-16-26(20-27(28)31(37)24-5-3-2-4-6-24)33-29(35)18-13-22-11-14-25(32)15-12-22/h2-18,20H,19H2,1H3,(H,33,35)(H,34,36)/b18-13+
InChIKeyDAEGEAGCVRXVSR-QGOAFFKASA-N
MW509.01 g/mol
LogP6.71
Rot. Bonds8

About (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-chlorophenyl)prop-2-enamide

(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-chlorophenyl)prop-2-enamide (PubChem CID 11341175) has the molecular formula C31H25ClN2O3 and a molecular weight of 509.01 g/mol. Its IUPAC name is (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-chlorophenyl)prop-2-enamide
PubChem CID11341175
Molecular FormulaC31H25ClN2O3
Molecular Weight509.01 g/mol
Exact Mass508.16
IUPAC Name(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESCc1ccc(CC(=O)Nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C31H25ClN2O3/c1-21-7-9-23(10-8-21)19-30(36)34-28-17-16-26(20-27(28)31(37)24-5-3-2-4-6-24)33-29(35)18-13-22-11-14-25(32)15-12-22/h2-18,20H,19H2,1H3,(H,33,35)(H,34,36)/b18-13+
InChIKeyDAEGEAGCVRXVSR-QGOAFFKASA-N
XLogP6.71
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.01
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-chlorophenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-chlorophenyl)prop-2-enamide (CID 11341175) is (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-chlorophenyl)prop-2-enamide is Cc1ccc(CC(=O)Nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2C(=O)c2ccccc2)cc1.
What is the InChIKey of (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-chlorophenyl)prop-2-enamide?
The InChIKey is DAEGEAGCVRXVSR-QGOAFFKASA-N. The full InChI is InChI=1S/C31H25ClN2O3/c1-21-7-9-23(10-8-21)19-30(36)34-28-17-16-26(20-27(28)31(37)24-5-3-2-4-6-24)33-29(35)18-13-22-11-14-25(32)15-12-22/h2-18,20H,19H2,1H3,(H,33,35)(H,34,36)/b18-13+.
What are the key properties of (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-chlorophenyl)prop-2-enamide?
(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-chlorophenyl)prop-2-enamide has a molecular weight of 509.01 g/mol, XLogP of 6.71, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 11341175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).