4-[[2,4-dibromo-6-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid

C25H18Br2N2O5 — CID 126077703

About 4-[[2,4-dibromo-6-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid

4-[[2,4-dibromo-6-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid (PubChem CID 126077703) has the molecular formula C25H18Br2N2O5 and a molecular weight of 586.24 g/mol. Its IUPAC name is 4-[[2,4-dibromo-6-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2,4-dibromo-6-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126077703
• Molecular Formula: C25H18Br2N2O5
• Molecular Weight: 586.24 g/mol
• Exact Mass: 583.96
• IUPAC Name: 4-[[2,4-dibromo-6-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
• SMILES: COc1ccc(NC(=O)/C(C#N)=C/c2cc(Br)cc(Br)c2OCc2ccc(C(=O)O)cc2)cc1
• InChI: InChI=1S/C25H18Br2N2O5/c1-33-21-8-6-20(7-9-21)29-24(30)18(13-28)10-17-11-19(26)12-22(27)23(17)34-14-15-2-4-16(5-3-15)25(31)32/h2-12H,14H2,1H3,(H,29,30)(H,31,32)/b18-10+
• InChIKey: JHBOUOVFVLYNFZ-VCHYOVAHSA-N
• XLogP: 6.04
• TPSA: 108.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.24
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2,4-dibromo-6-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2,4-dibromo-6-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid (CID 126077703) is 4-[[2,4-dibromo-6-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2,4-dibromo-6-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2,4-dibromo-6-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid is COc1ccc(NC(=O)/C(C#N)=C/c2cc(Br)cc(Br)c2OCc2ccc(C(=O)O)cc2)cc1.

What is the InChIKey of 4-[[2,4-dibromo-6-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid?

The InChIKey is JHBOUOVFVLYNFZ-VCHYOVAHSA-N. The full InChI is InChI=1S/C25H18Br2N2O5/c1-33-21-8-6-20(7-9-21)29-24(30)18(13-28)10-17-11-19(26)12-22(27)23(17)34-14-15-2-4-16(5-3-15)25(31)32/h2-12H,14H2,1H3,(H,29,30)(H,31,32)/b18-10+.

What are the key properties of 4-[[2,4-dibromo-6-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid?

4-[[2,4-dibromo-6-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid has a molecular weight of 586.24 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2,4-dibromo-6-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126077703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).