N-[2-methoxy-4-[3-methoxy-4-[3-(4-methylphenyl)prop-2-enoylamino]phenyl]phenyl]-3-(4-methylphenyl)prop-2-enamide

C34H32N2O4 — CID 4200270

About N-[2-methoxy-4-[3-methoxy-4-[3-(4-methylphenyl)prop-2-enoylamino]phenyl]phenyl]-3-(4-methylphenyl)prop-2-enamide

N-[2-methoxy-4-[3-methoxy-4-[3-(4-methylphenyl)prop-2-enoylamino]phenyl]phenyl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 4200270) has the molecular formula C34H32N2O4 and a molecular weight of 532.64 g/mol. Its IUPAC name is N-[2-methoxy-4-[3-methoxy-4-[3-(4-methylphenyl)prop-2-enoylamino]phenyl]phenyl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-methoxy-4-[3-methoxy-4-[3-(4-methylphenyl)prop-2-enoylamino]phenyl]phenyl]-3-(4-methylphenyl)prop-2-enamide
• PubChem CID: 4200270
• Molecular Formula: C34H32N2O4
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.24
• IUPAC Name: N-[2-methoxy-4-[3-methoxy-4-[3-(4-methylphenyl)prop-2-enoylamino]phenyl]phenyl]-3-(4-methylphenyl)prop-2-enamide
• SMILES: COc1cc(-c2ccc(NC(=O)C=Cc3ccc(C)cc3)c(OC)c2)ccc1NC(=O)C=Cc1ccc(C)cc1
• InChI: InChI=1S/C34H32N2O4/c1-23-5-9-25(10-6-23)13-19-33(37)35-29-17-15-27(21-31(29)39-3)28-16-18-30(32(22-28)40-4)36-34(38)20-14-26-11-7-24(2)8-12-26/h5-22H,1-4H3,(H,35,37)(H,36,38)
• InChIKey: XFNHJEQJMKLTCH-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[3-methoxy-4-[3-(4-methylphenyl)prop-2-enoylamino]phenyl]phenyl]-3-(4-methylphenyl)prop-2-enamide?

The IUPAC name of N-[2-methoxy-4-[3-methoxy-4-[3-(4-methylphenyl)prop-2-enoylamino]phenyl]phenyl]-3-(4-methylphenyl)prop-2-enamide (CID 4200270) is N-[2-methoxy-4-[3-methoxy-4-[3-(4-methylphenyl)prop-2-enoylamino]phenyl]phenyl]-3-(4-methylphenyl)prop-2-enamide.

What is the SMILES notation for N-[2-methoxy-4-[3-methoxy-4-[3-(4-methylphenyl)prop-2-enoylamino]phenyl]phenyl]-3-(4-methylphenyl)prop-2-enamide?

The canonical SMILES for N-[2-methoxy-4-[3-methoxy-4-[3-(4-methylphenyl)prop-2-enoylamino]phenyl]phenyl]-3-(4-methylphenyl)prop-2-enamide is COc1cc(-c2ccc(NC(=O)C=Cc3ccc(C)cc3)c(OC)c2)ccc1NC(=O)C=Cc1ccc(C)cc1.

What is the InChIKey of N-[2-methoxy-4-[3-methoxy-4-[3-(4-methylphenyl)prop-2-enoylamino]phenyl]phenyl]-3-(4-methylphenyl)prop-2-enamide?

The InChIKey is XFNHJEQJMKLTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O4/c1-23-5-9-25(10-6-23)13-19-33(37)35-29-17-15-27(21-31(29)39-3)28-16-18-30(32(22-28)40-4)36-34(38)20-14-26-11-7-24(2)8-12-26/h5-22H,1-4H3,(H,35,37)(H,36,38).

What are the key properties of N-[2-methoxy-4-[3-methoxy-4-[3-(4-methylphenyl)prop-2-enoylamino]phenyl]phenyl]-3-(4-methylphenyl)prop-2-enamide?

N-[2-methoxy-4-[3-methoxy-4-[3-(4-methylphenyl)prop-2-enoylamino]phenyl]phenyl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 532.64 g/mol, XLogP of 7.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-4-[3-methoxy-4-[3-(4-methylphenyl)prop-2-enoylamino]phenyl]phenyl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 4200270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).