N-[(Z)-1-(2-methoxyphenyl)-3-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide

C33H28N2O5 — CID 22787392

About N-[(Z)-1-(2-methoxyphenyl)-3-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2-methoxyphenyl)-3-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22787392) has the molecular formula C33H28N2O5 and a molecular weight of 532.60 g/mol. Its IUPAC name is N-[(Z)-1-(2-methoxyphenyl)-3-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2-methoxyphenyl)-3-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22787392
• Molecular Formula: C33H28N2O5
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.20
• IUPAC Name: N-[(Z)-1-(2-methoxyphenyl)-3-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cccc(/C=C/C(=O)c2ccc(NC(=O)/C(=C/c3ccccc3OC)NC(=O)c3ccccc3)cc2)c1
• InChI: InChI=1S/C33H28N2O5/c1-39-28-13-8-9-23(21-28)15-20-30(36)24-16-18-27(19-17-24)34-33(38)29(22-26-12-6-7-14-31(26)40-2)35-32(37)25-10-4-3-5-11-25/h3-22H,1-2H3,(H,34,38)(H,35,37)/b20-15+,29-22-
• InChIKey: LEHAXLDJJAOCQY-AXCLIPECSA-N
• XLogP: 6.01
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	6.01
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)-1-(2-methoxyphenyl)-3-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2-methoxyphenyl)-3-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22787392) is N-[(Z)-1-(2-methoxyphenyl)-3-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(2-methoxyphenyl)-3-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(/C=C/C(=O)c2ccc(NC(=O)/C(=C/c3ccccc3OC)NC(=O)c3ccccc3)cc2)c1.

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

The InChIKey is LEHAXLDJJAOCQY-AXCLIPECSA-N. The full InChI is InChI=1S/C33H28N2O5/c1-39-28-13-8-9-23(21-28)15-20-30(36)24-16-18-27(19-17-24)34-33(38)29(22-26-12-6-7-14-31(26)40-2)35-32(37)25-10-4-3-5-11-25/h3-22H,1-2H3,(H,34,38)(H,35,37)/b20-15+,29-22-.

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

N-[(Z)-1-(2-methoxyphenyl)-3-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 532.60 g/mol, XLogP of 6.01, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-methoxyphenyl)-3-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22787392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).