N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide

C33H26Cl2N2O5 — CID 22787127

About N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22787127) has the molecular formula C33H26Cl2N2O5 and a molecular weight of 601.49 g/mol. Its IUPAC name is N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22787127
• Molecular Formula: C33H26Cl2N2O5
• Molecular Weight: 601.49 g/mol
• Exact Mass: 600.12
• IUPAC Name: N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(/C=C/C(=O)c2ccc(NC(=O)/C(=C/c3c(Cl)cccc3Cl)NC(=O)c3ccccc3)cc2)c(OC)c1
• InChI: InChI=1S/C33H26Cl2N2O5/c1-41-25-17-13-22(31(19-25)42-2)14-18-30(38)21-11-15-24(16-12-21)36-33(40)29(20-26-27(34)9-6-10-28(26)35)37-32(39)23-7-4-3-5-8-23/h3-20H,1-2H3,(H,36,40)(H,37,39)/b18-14+,29-20-
• InChIKey: RTUJVXNFJNHXCP-GWYPGYHISA-N
• XLogP: 7.32
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.49
LogP ≤ 5	7.32
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-(2,6-dichlorophenyl)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22787127) is N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C/C(=O)c2ccc(NC(=O)/C(=C/c3c(Cl)cccc3Cl)NC(=O)c3ccccc3)cc2)c(OC)c1.

What is the InChIKey of N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is RTUJVXNFJNHXCP-GWYPGYHISA-N. The full InChI is InChI=1S/C33H26Cl2N2O5/c1-41-25-17-13-22(31(19-25)42-2)14-18-30(38)21-11-15-24(16-12-21)36-33(40)29(20-26-27(34)9-6-10-28(26)35)37-32(39)23-7-4-3-5-8-23/h3-20H,1-2H3,(H,36,40)(H,37,39)/b18-14+,29-20-.

What are the key properties of N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 601.49 g/mol, XLogP of 7.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22787127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).