N-(2-aminophenyl)-4-[[[(E)-3-(4-fluoro-3-methylphenyl)-2-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide

C30H25FN4O4 — CID 59475036

About N-(2-aminophenyl)-4-[[[(E)-3-(4-fluoro-3-methylphenyl)-2-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide

N-(2-aminophenyl)-4-[[[(E)-3-(4-fluoro-3-methylphenyl)-2-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide (PubChem CID 59475036) has the molecular formula C30H25FN4O4 and a molecular weight of 524.55 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[(E)-3-(4-fluoro-3-methylphenyl)-2-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[[[(E)-3-(4-fluoro-3-methylphenyl)-2-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
• PubChem CID: 59475036
• Molecular Formula: C30H25FN4O4
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.19
• IUPAC Name: N-(2-aminophenyl)-4-[[[(E)-3-(4-fluoro-3-methylphenyl)-2-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
• SMILES: Cc1cc(/C=C(/C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)c2ccc([N+](=O)[O-])cc2)ccc1F
• InChI: InChI=1S/C30H25FN4O4/c1-19-16-21(8-15-26(19)31)17-25(22-11-13-24(14-12-22)35(38)39)30(37)33-18-20-6-9-23(10-7-20)29(36)34-28-5-3-2-4-27(28)32/h2-17H,18,32H2,1H3,(H,33,37)(H,34,36)/b25-17+
• InChIKey: PUUPMRBDTZNXCV-KOEQRZSOSA-N
• XLogP: 5.73
• TPSA: 127.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[(E)-3-(4-fluoro-3-methylphenyl)-2-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[[[(E)-3-(4-fluoro-3-methylphenyl)-2-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide (CID 59475036) is N-(2-aminophenyl)-4-[[[(E)-3-(4-fluoro-3-methylphenyl)-2-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide.

What is the SMILES notation for N-(2-aminophenyl)-4-[[[(E)-3-(4-fluoro-3-methylphenyl)-2-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide?

The canonical SMILES for N-(2-aminophenyl)-4-[[[(E)-3-(4-fluoro-3-methylphenyl)-2-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide is Cc1cc(/C=C(/C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)c2ccc([N+](=O)[O-])cc2)ccc1F.

What is the InChIKey of N-(2-aminophenyl)-4-[[[(E)-3-(4-fluoro-3-methylphenyl)-2-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide?

The InChIKey is PUUPMRBDTZNXCV-KOEQRZSOSA-N. The full InChI is InChI=1S/C30H25FN4O4/c1-19-16-21(8-15-26(19)31)17-25(22-11-13-24(14-12-22)35(38)39)30(37)33-18-20-6-9-23(10-7-20)29(36)34-28-5-3-2-4-27(28)32/h2-17H,18,32H2,1H3,(H,33,37)(H,34,36)/b25-17+.

What are the key properties of N-(2-aminophenyl)-4-[[[(E)-3-(4-fluoro-3-methylphenyl)-2-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide?

N-(2-aminophenyl)-4-[[[(E)-3-(4-fluoro-3-methylphenyl)-2-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide has a molecular weight of 524.55 g/mol, XLogP of 5.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[[[(E)-3-(4-fluoro-3-methylphenyl)-2-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide is sourced from PubChem (CID 59475036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).