4-butyl-N-[(Z)-1-(4-methylphenyl)-3-(4-nitroanilino)-3-oxoprop-1-en-2-yl]benzamide

C27H27N3O4 — CID 46496844

About 4-butyl-N-[(Z)-1-(4-methylphenyl)-3-(4-nitroanilino)-3-oxoprop-1-en-2-yl]benzamide

4-butyl-N-[(Z)-1-(4-methylphenyl)-3-(4-nitroanilino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 46496844) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 4-butyl-N-[(Z)-1-(4-methylphenyl)-3-(4-nitroanilino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-butyl-N-[(Z)-1-(4-methylphenyl)-3-(4-nitroanilino)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 46496844
• Molecular Formula: C27H27N3O4
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.20
• IUPAC Name: 4-butyl-N-[(Z)-1-(4-methylphenyl)-3-(4-nitroanilino)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCCCc1ccc(C(=O)N/C(=C\c2ccc(C)cc2)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C27H27N3O4/c1-3-4-5-20-10-12-22(13-11-20)26(31)29-25(18-21-8-6-19(2)7-9-21)27(32)28-23-14-16-24(17-15-23)30(33)34/h6-18H,3-5H2,1-2H3,(H,28,32)(H,29,31)/b25-18-
• InChIKey: OTLHIBAKHMZTQX-BWAHOGKJSA-N
• XLogP: 5.66
• TPSA: 101.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[(Z)-1-(4-methylphenyl)-3-(4-nitroanilino)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of 4-butyl-N-[(Z)-1-(4-methylphenyl)-3-(4-nitroanilino)-3-oxoprop-1-en-2-yl]benzamide (CID 46496844) is 4-butyl-N-[(Z)-1-(4-methylphenyl)-3-(4-nitroanilino)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for 4-butyl-N-[(Z)-1-(4-methylphenyl)-3-(4-nitroanilino)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for 4-butyl-N-[(Z)-1-(4-methylphenyl)-3-(4-nitroanilino)-3-oxoprop-1-en-2-yl]benzamide is CCCCc1ccc(C(=O)N/C(=C\c2ccc(C)cc2)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of 4-butyl-N-[(Z)-1-(4-methylphenyl)-3-(4-nitroanilino)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is OTLHIBAKHMZTQX-BWAHOGKJSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-3-4-5-20-10-12-22(13-11-20)26(31)29-25(18-21-8-6-19(2)7-9-21)27(32)28-23-14-16-24(17-15-23)30(33)34/h6-18H,3-5H2,1-2H3,(H,28,32)(H,29,31)/b25-18-.

What are the key properties of 4-butyl-N-[(Z)-1-(4-methylphenyl)-3-(4-nitroanilino)-3-oxoprop-1-en-2-yl]benzamide?

4-butyl-N-[(Z)-1-(4-methylphenyl)-3-(4-nitroanilino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 457.53 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-N-[(Z)-1-(4-methylphenyl)-3-(4-nitroanilino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 46496844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).