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

C33H27ClN2O5 — CID 22787269

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

N-[(Z)-3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22787269) has the molecular formula C33H27ClN2O5 and a molecular weight of 567.04 g/mol. Its IUPAC name is N-[(Z)-3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22787269
• Molecular Formula: C33H27ClN2O5
• Molecular Weight: 567.04 g/mol
• Exact Mass: 566.16
• IUPAC Name: N-[(Z)-3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2)cc1OC
• InChI: InChI=1S/C33H27ClN2O5/c1-40-30-19-11-23(21-31(30)41-2)20-28(36-32(38)25-6-4-3-5-7-25)33(39)35-27-16-12-24(13-17-27)29(37)18-10-22-8-14-26(34)15-9-22/h3-21H,1-2H3,(H,35,39)(H,36,38)/b18-10+,28-20-
• InChIKey: XTAOCKZUZTZEDH-BSFJOFRYSA-N
• XLogP: 6.66
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.04
LogP ≤ 5	6.66
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-(4-chlorophenyl)prop-2-enoyl]anilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22787269) is N-[(Z)-3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2)cc1OC.

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

The InChIKey is XTAOCKZUZTZEDH-BSFJOFRYSA-N. The full InChI is InChI=1S/C33H27ClN2O5/c1-40-30-19-11-23(21-31(30)41-2)20-28(36-32(38)25-6-4-3-5-7-25)33(39)35-27-16-12-24(13-17-27)29(37)18-10-22-8-14-26(34)15-9-22/h3-21H,1-2H3,(H,35,39)(H,36,38)/b18-10+,28-20-.

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

N-[(Z)-3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 567.04 g/mol, XLogP of 6.66, 10 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-(4-chlorophenyl)prop-2-enoyl]anilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22787269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).