N-[(Z)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide

C39H32N2O5 — CID 22787830

About N-[(Z)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 22787830) has the molecular formula C39H32N2O5 and a molecular weight of 608.69 g/mol. Its IUPAC name is N-[(Z)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 22787830
• Molecular Formula: C39H32N2O5
• Molecular Weight: 608.69 g/mol
• Exact Mass: 608.23
• IUPAC Name: N-[(Z)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
• SMILES: COc1ccc(/C=C/C(=O)c2ccc(NC(=O)/C(=C/c3ccc(-c4ccccc4)cc3)NC(=O)c3ccccc3)cc2)c(OC)c1
• InChI: InChI=1S/C39H32N2O5/c1-45-34-23-19-31(37(26-34)46-2)20-24-36(42)30-17-21-33(22-18-30)40-39(44)35(41-38(43)32-11-7-4-8-12-32)25-27-13-15-29(16-14-27)28-9-5-3-6-10-28/h3-26H,1-2H3,(H,40,44)(H,41,43)/b24-20+,35-25-
• InChIKey: QXJZSDKTSFPPHO-RCICQGOFSA-N
• XLogP: 7.68
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.69
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (CID 22787830) is N-[(Z)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is COc1ccc(/C=C/C(=O)c2ccc(NC(=O)/C(=C/c3ccc(-c4ccccc4)cc3)NC(=O)c3ccccc3)cc2)c(OC)c1.

What is the InChIKey of N-[(Z)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is QXJZSDKTSFPPHO-RCICQGOFSA-N. The full InChI is InChI=1S/C39H32N2O5/c1-45-34-23-19-31(37(26-34)46-2)20-24-36(42)30-17-21-33(22-18-30)40-39(44)35(41-38(43)32-11-7-4-8-12-32)25-27-13-15-29(16-14-27)28-9-5-3-6-10-28/h3-26H,1-2H3,(H,40,44)(H,41,43)/b24-20+,35-25-.

What are the key properties of N-[(Z)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 608.69 g/mol, XLogP of 7.68, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22787830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).