(E)-N-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methoxy]prop-2-enamide

C33H32BrNO5 — CID 21337208

About (E)-N-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methoxy]prop-2-enamide

(E)-N-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methoxy]prop-2-enamide (PubChem CID 21337208) has the molecular formula C33H32BrNO5 and a molecular weight of 602.53 g/mol. Its IUPAC name is (E)-N-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methoxy]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methoxy]prop-2-enamide
• PubChem CID: 21337208
• Molecular Formula: C33H32BrNO5
• Molecular Weight: 602.53 g/mol
• Exact Mass: 601.15
• IUPAC Name: (E)-N-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methoxy]prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)N(Cc2ccc(Br)cc2)OCc2ccc(OCc3ccc(C)cc3)cc2)cc1OC
• InChI: InChI=1S/C33H32BrNO5/c1-24-4-6-27(7-5-24)22-39-30-16-10-28(11-17-30)23-40-35(21-26-8-14-29(34)15-9-26)33(36)19-13-25-12-18-31(37-2)32(20-25)38-3/h4-20H,21-23H2,1-3H3/b19-13+
• InChIKey: IJQXOBFKAVRGFM-CPNJWEJPSA-N
• XLogP: 7.53
• TPSA: 57.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.53
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methoxy]prop-2-enamide?

The IUPAC name of (E)-N-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methoxy]prop-2-enamide (CID 21337208) is (E)-N-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methoxy]prop-2-enamide.

What is the SMILES notation for (E)-N-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methoxy]prop-2-enamide?

The canonical SMILES for (E)-N-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methoxy]prop-2-enamide is COc1ccc(/C=C/C(=O)N(Cc2ccc(Br)cc2)OCc2ccc(OCc3ccc(C)cc3)cc2)cc1OC.

What is the InChIKey of (E)-N-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methoxy]prop-2-enamide?

The InChIKey is IJQXOBFKAVRGFM-CPNJWEJPSA-N. The full InChI is InChI=1S/C33H32BrNO5/c1-24-4-6-27(7-5-24)22-39-30-16-10-28(11-17-30)23-40-35(21-26-8-14-29(34)15-9-26)33(36)19-13-25-12-18-31(37-2)32(20-25)38-3/h4-20H,21-23H2,1-3H3/b19-13+.

What are the key properties of (E)-N-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methoxy]prop-2-enamide?

(E)-N-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methoxy]prop-2-enamide has a molecular weight of 602.53 g/mol, XLogP of 7.53, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methoxy]prop-2-enamide is sourced from PubChem (CID 21337208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).