(E)-N-[4-bromo-2-(3,4,5-trimethoxybenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

C27H26BrNO7 — CID 2248670

IUPAC(E)-N-[4-bromo-2-(3,4,5-trimethoxybenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(Br)cc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C27H26BrNO7/c1-32-21-10-6-16(12-22(21)33-2)7-11-25(30)29-20-9-8-18(28)15-19(20)26(31)17-13-23(34-3)27(36-5)24(14-17)35-4/h6-15H,1-5H3,(H,29,30)/b11-7+
InChIKeyPKJJNNFFXDOUOD-YRNVUSSQSA-N
MW556.41 g/mol
LogP5.38
Rot. Bonds10

About (E)-N-[4-bromo-2-(3,4,5-trimethoxybenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

(E)-N-[4-bromo-2-(3,4,5-trimethoxybenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 2248670) has the molecular formula C27H26BrNO7 and a molecular weight of 556.41 g/mol. Its IUPAC name is (E)-N-[4-bromo-2-(3,4,5-trimethoxybenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-bromo-2-(3,4,5-trimethoxybenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID2248670
Molecular FormulaC27H26BrNO7
Molecular Weight556.41 g/mol
Exact Mass555.09
IUPAC Name(E)-N-[4-bromo-2-(3,4,5-trimethoxybenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(Br)cc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C27H26BrNO7/c1-32-21-10-6-16(12-22(21)33-2)7-11-25(30)29-20-9-8-18(28)15-19(20)26(31)17-13-23(34-3)27(36-5)24(14-17)35-4/h6-15H,1-5H3,(H,29,30)/b11-7+
InChIKeyPKJJNNFFXDOUOD-YRNVUSSQSA-N
XLogP5.38
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.41
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-[4-bromo-2-(3,4,5-trimethoxybenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)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-[4-bromo-2-(3,4,5-trimethoxybenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-bromo-2-(3,4,5-trimethoxybenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 2248670) is (E)-N-[4-bromo-2-(3,4,5-trimethoxybenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-bromo-2-(3,4,5-trimethoxybenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-bromo-2-(3,4,5-trimethoxybenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ccc(Br)cc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC.
What is the InChIKey of (E)-N-[4-bromo-2-(3,4,5-trimethoxybenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is PKJJNNFFXDOUOD-YRNVUSSQSA-N. The full InChI is InChI=1S/C27H26BrNO7/c1-32-21-10-6-16(12-22(21)33-2)7-11-25(30)29-20-9-8-18(28)15-19(20)26(31)17-13-23(34-3)27(36-5)24(14-17)35-4/h6-15H,1-5H3,(H,29,30)/b11-7+.
What are the key properties of (E)-N-[4-bromo-2-(3,4,5-trimethoxybenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
(E)-N-[4-bromo-2-(3,4,5-trimethoxybenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 556.41 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-bromo-2-(3,4,5-trimethoxybenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2248670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).