4-[[4-bromo-2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid

C24H16BrN3O6 — CID 6142997

About 4-[[4-bromo-2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid

4-[[4-bromo-2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid (PubChem CID 6142997) has the molecular formula C24H16BrN3O6 and a molecular weight of 522.31 g/mol. Its IUPAC name is 4-[[4-bromo-2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-bromo-2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
• PubChem CID: 6142997
• Molecular Formula: C24H16BrN3O6
• Molecular Weight: 522.31 g/mol
• Exact Mass: 521.02
• IUPAC Name: 4-[[4-bromo-2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
• SMILES: N#C/C(=C\c1cc(Br)ccc1OCc1ccc(C(=O)O)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C24H16BrN3O6/c25-19-8-9-22(34-14-15-4-6-16(7-5-15)24(30)31)17(11-19)10-18(13-26)23(29)27-20-2-1-3-21(12-20)28(32)33/h1-12H,14H2,(H,27,29)(H,30,31)/b18-10+
• InChIKey: GIWNNCDMQQLMOV-VCHYOVAHSA-N
• XLogP: 5.18
• TPSA: 142.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.31
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', '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'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-bromo-2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[4-bromo-2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid (CID 6142997) is 4-[[4-bromo-2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[4-bromo-2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[4-bromo-2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid is N#C/C(=C\c1cc(Br)ccc1OCc1ccc(C(=O)O)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1.

What is the InChIKey of 4-[[4-bromo-2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid?

The InChIKey is GIWNNCDMQQLMOV-VCHYOVAHSA-N. The full InChI is InChI=1S/C24H16BrN3O6/c25-19-8-9-22(34-14-15-4-6-16(7-5-15)24(30)31)17(11-19)10-18(13-26)23(29)27-20-2-1-3-21(12-20)28(32)33/h1-12H,14H2,(H,27,29)(H,30,31)/b18-10+.

What are the key properties of 4-[[4-bromo-2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid?

4-[[4-bromo-2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid has a molecular weight of 522.31 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-bromo-2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 6142997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).