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

C32H24Cl2N2O3 — CID 22787146

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

N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22787146) has the molecular formula C32H24Cl2N2O3 and a molecular weight of 555.46 g/mol. Its IUPAC name is N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[(E)-3-(2-methylphenyl)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-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22787146
• Molecular Formula: C32H24Cl2N2O3
• Molecular Weight: 555.46 g/mol
• Exact Mass: 554.12
• IUPAC Name: N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccccc1/C=C/C(=O)c1ccc(NC(=O)/C(=C/c2c(Cl)cccc2Cl)NC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C32H24Cl2N2O3/c1-21-8-5-6-9-22(21)16-19-30(37)23-14-17-25(18-15-23)35-32(39)29(20-26-27(33)12-7-13-28(26)34)36-31(38)24-10-3-2-4-11-24/h2-20H,1H3,(H,35,39)(H,36,38)/b19-16+,29-20-
• InChIKey: IYWJIEJITSZCFX-JPWXFNMYSA-N
• XLogP: 7.61
• TPSA: 75.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.46
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-methylphenyl)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-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22787146) is N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[(E)-3-(2-methylphenyl)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-methylphenyl)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-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1ccccc1/C=C/C(=O)c1ccc(NC(=O)/C(=C/c2c(Cl)cccc2Cl)NC(=O)c2ccccc2)cc1.

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

The InChIKey is IYWJIEJITSZCFX-JPWXFNMYSA-N. The full InChI is InChI=1S/C32H24Cl2N2O3/c1-21-8-5-6-9-22(21)16-19-30(37)23-14-17-25(18-15-23)35-32(39)29(20-26-27(33)12-7-13-28(26)34)36-31(38)24-10-3-2-4-11-24/h2-20H,1H3,(H,35,39)(H,36,38)/b19-16+,29-20-.

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

N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 555.46 g/mol, XLogP of 7.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22787146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).