4-[[5-bromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid

C25H17BrCl2N2O5 — CID 124534656

About 4-[[5-bromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid

4-[[5-bromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid (PubChem CID 124534656) has the molecular formula C25H17BrCl2N2O5 and a molecular weight of 576.23 g/mol. Its IUPAC name is 4-[[5-bromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[5-bromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 124534656
• Molecular Formula: C25H17BrCl2N2O5
• Molecular Weight: 576.23 g/mol
• Exact Mass: 573.97
• IUPAC Name: 4-[[5-bromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
• SMILES: COc1cc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2Cl)c(Br)cc1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C25H17BrCl2N2O5/c1-34-21-10-16(9-17(12-29)24(31)30-20-4-2-3-19(27)23(20)28)18(26)11-22(21)35-13-14-5-7-15(8-6-14)25(32)33/h2-11H,13H2,1H3,(H,30,31)(H,32,33)/b17-9-
• InChIKey: FDLYQDKNOQUJPX-MFOYZWKCSA-N
• XLogP: 6.59
• TPSA: 108.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.23
LogP ≤ 5	6.59
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-[[5-bromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[5-bromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid (CID 124534656) is 4-[[5-bromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[5-bromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[5-bromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid is COc1cc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2Cl)c(Br)cc1OCc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[5-bromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid?

The InChIKey is FDLYQDKNOQUJPX-MFOYZWKCSA-N. The full InChI is InChI=1S/C25H17BrCl2N2O5/c1-34-21-10-16(9-17(12-29)24(31)30-20-4-2-3-19(27)23(20)28)18(26)11-22(21)35-13-14-5-7-15(8-6-14)25(32)33/h2-11H,13H2,1H3,(H,30,31)(H,32,33)/b17-9-.

What are the key properties of 4-[[5-bromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid?

4-[[5-bromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 576.23 g/mol, XLogP of 6.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-bromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 124534656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).