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

C33H26Cl2N2O5 — CID 22787273

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

N-[(Z)-3-[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]anilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22787273) has the molecular formula C33H26Cl2N2O5 and a molecular weight of 601.49 g/mol. Its IUPAC name is N-[(Z)-3-[4-[(E)-3-(2,6-dichlorophenyl)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-(2,6-dichlorophenyl)prop-2-enoyl]anilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22787273
• Molecular Formula: C33H26Cl2N2O5
• Molecular Weight: 601.49 g/mol
• Exact Mass: 600.12
• IUPAC Name: N-[(Z)-3-[4-[(E)-3-(2,6-dichlorophenyl)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/c3c(Cl)cccc3Cl)cc2)cc1OC
• InChI: InChI=1S/C33H26Cl2N2O5/c1-41-30-18-11-21(20-31(30)42-2)19-28(37-32(39)23-7-4-3-5-8-23)33(40)36-24-14-12-22(13-15-24)29(38)17-16-25-26(34)9-6-10-27(25)35/h3-20H,1-2H3,(H,36,40)(H,37,39)/b17-16+,28-19-
• InChIKey: MDDRZYHPQFCVSA-FGQKXZLESA-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)-3-[4-[(E)-3-(2,6-dichlorophenyl)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-(2,6-dichlorophenyl)prop-2-enoyl]anilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22787273) is N-[(Z)-3-[4-[(E)-3-(2,6-dichlorophenyl)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-(2,6-dichlorophenyl)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-(2,6-dichlorophenyl)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/c3c(Cl)cccc3Cl)cc2)cc1OC.

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

The InChIKey is MDDRZYHPQFCVSA-FGQKXZLESA-N. The full InChI is InChI=1S/C33H26Cl2N2O5/c1-41-30-18-11-21(20-31(30)42-2)19-28(37-32(39)23-7-4-3-5-8-23)33(40)36-24-14-12-22(13-15-24)29(38)17-16-25-26(34)9-6-10-27(25)35/h3-20H,1-2H3,(H,36,40)(H,37,39)/b17-16+,28-19-.

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

N-[(Z)-3-[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]anilino]-1-(3,4-dimethoxyphenyl)-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)-3-[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]anilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22787273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).