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

C32H24Cl2N2O3 — CID 23094507

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

N-[(Z)-3-[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]anilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 23094507) has the molecular formula C32H24Cl2N2O3 and a molecular weight of 555.46 g/mol. Its IUPAC name is N-[(Z)-3-[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]anilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]anilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 23094507
• Molecular Formula: C32H24Cl2N2O3
• Molecular Weight: 555.46 g/mol
• Exact Mass: 554.12
• IUPAC Name: N-[(Z)-3-[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]anilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(C(=O)/C=C/c2cccc(Cl)c2Cl)cc1
• InChI: InChI=1S/C32H24Cl2N2O3/c1-21-8-5-6-11-25(21)20-28(36-31(38)24-9-3-2-4-10-24)32(39)35-26-17-14-22(15-18-26)29(37)19-16-23-12-7-13-27(33)30(23)34/h2-20H,1H3,(H,35,39)(H,36,38)/b19-16+,28-20-
• InChIKey: REABOBXVKPPIPN-FYBVLACUSA-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)-3-[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]anilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]anilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 23094507) is N-[(Z)-3-[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]anilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]anilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(C(=O)/C=C/c2cccc(Cl)c2Cl)cc1.

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

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

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

N-[(Z)-3-[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]anilino]-1-(2-methylphenyl)-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)-3-[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]anilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 23094507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).