N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

C32H27N3O5 — CID 22787794

About N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (PubChem CID 22787794) has the molecular formula C32H27N3O5 and a molecular weight of 533.58 g/mol. Its IUPAC name is N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 22787794
• Molecular Formula: C32H27N3O5
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.20
• IUPAC Name: N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(OC)c(/C=C/C(=O)c2ccc(NC(=O)/C(=C/c3cccnc3)NC(=O)c3ccccc3)cc2)c1
• InChI: InChI=1S/C32H27N3O5/c1-39-27-15-17-30(40-2)25(20-27)12-16-29(36)23-10-13-26(14-11-23)34-32(38)28(19-22-7-6-18-33-21-22)35-31(37)24-8-4-3-5-9-24/h3-21H,1-2H3,(H,34,38)(H,35,37)/b16-12+,28-19-
• InChIKey: CPJZNFXMFBYOAD-VOFLEGRHSA-N
• XLogP: 5.40
• TPSA: 106.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (CID 22787794) is N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is COc1ccc(OC)c(/C=C/C(=O)c2ccc(NC(=O)/C(=C/c3cccnc3)NC(=O)c3ccccc3)cc2)c1.

What is the InChIKey of N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The InChIKey is CPJZNFXMFBYOAD-VOFLEGRHSA-N. The full InChI is InChI=1S/C32H27N3O5/c1-39-27-15-17-30(40-2)25(20-27)12-16-29(36)23-10-13-26(14-11-23)34-32(38)28(19-22-7-6-18-33-21-22)35-31(37)24-8-4-3-5-9-24/h3-21H,1-2H3,(H,34,38)(H,35,37)/b16-12+,28-19-.

What are the key properties of N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 533.58 g/mol, XLogP of 5.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22787794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).