4-nitro-N-[3-[3-[3-[(4-nitrobenzoyl)amino]phenyl]-3-oxoprop-1-enyl]phenyl]benzamide

C29H20N4O7 — CID 3092314

About 4-nitro-N-[3-[3-[3-[(4-nitrobenzoyl)amino]phenyl]-3-oxoprop-1-enyl]phenyl]benzamide

4-nitro-N-[3-[3-[3-[(4-nitrobenzoyl)amino]phenyl]-3-oxoprop-1-enyl]phenyl]benzamide (PubChem CID 3092314) has the molecular formula C29H20N4O7 and a molecular weight of 536.50 g/mol. Its IUPAC name is 4-nitro-N-[3-[3-[3-[(4-nitrobenzoyl)amino]phenyl]-3-oxoprop-1-enyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-nitro-N-[3-[3-[3-[(4-nitrobenzoyl)amino]phenyl]-3-oxoprop-1-enyl]phenyl]benzamide
• PubChem CID: 3092314
• Molecular Formula: C29H20N4O7
• Molecular Weight: 536.50 g/mol
• Exact Mass: 536.13
• IUPAC Name: 4-nitro-N-[3-[3-[3-[(4-nitrobenzoyl)amino]phenyl]-3-oxoprop-1-enyl]phenyl]benzamide
• SMILES: O=C(C=Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)c1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1
• InChI: InChI=1S/C29H20N4O7/c34-27(22-4-2-6-24(18-22)31-29(36)21-10-14-26(15-11-21)33(39)40)16-7-19-3-1-5-23(17-19)30-28(35)20-8-12-25(13-9-20)32(37)38/h1-18H,(H,30,35)(H,31,36)
• InChIKey: MRDQSJXWOSFAHP-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 161.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.50
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-nitro-N-[3-[3-[3-[(4-nitrobenzoyl)amino]phenyl]-3-oxoprop-1-enyl]phenyl]benzamide?

The IUPAC name of 4-nitro-N-[3-[3-[3-[(4-nitrobenzoyl)amino]phenyl]-3-oxoprop-1-enyl]phenyl]benzamide (CID 3092314) is 4-nitro-N-[3-[3-[3-[(4-nitrobenzoyl)amino]phenyl]-3-oxoprop-1-enyl]phenyl]benzamide.

What is the SMILES notation for 4-nitro-N-[3-[3-[3-[(4-nitrobenzoyl)amino]phenyl]-3-oxoprop-1-enyl]phenyl]benzamide?

The canonical SMILES for 4-nitro-N-[3-[3-[3-[(4-nitrobenzoyl)amino]phenyl]-3-oxoprop-1-enyl]phenyl]benzamide is O=C(C=Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)c1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1.

What is the InChIKey of 4-nitro-N-[3-[3-[3-[(4-nitrobenzoyl)amino]phenyl]-3-oxoprop-1-enyl]phenyl]benzamide?

The InChIKey is MRDQSJXWOSFAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N4O7/c34-27(22-4-2-6-24(18-22)31-29(36)21-10-14-26(15-11-21)33(39)40)16-7-19-3-1-5-23(17-19)30-28(35)20-8-12-25(13-9-20)32(37)38/h1-18H,(H,30,35)(H,31,36).

What are the key properties of 4-nitro-N-[3-[3-[3-[(4-nitrobenzoyl)amino]phenyl]-3-oxoprop-1-enyl]phenyl]benzamide?

4-nitro-N-[3-[3-[3-[(4-nitrobenzoyl)amino]phenyl]-3-oxoprop-1-enyl]phenyl]benzamide has a molecular weight of 536.50 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitro-N-[3-[3-[3-[(4-nitrobenzoyl)amino]phenyl]-3-oxoprop-1-enyl]phenyl]benzamide is sourced from PubChem (CID 3092314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).