4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)butanoic acid

C28H25BrN2O4 — CID 135358158

About 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)butanoic acid

4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)butanoic acid (PubChem CID 135358158) has the molecular formula C28H25BrN2O4 and a molecular weight of 533.42 g/mol. Its IUPAC name is 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)butanoic acid.

Molecular Properties

• Compound Name: 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)butanoic acid
• PubChem CID: 135358158
• Molecular Formula: C28H25BrN2O4
• Molecular Weight: 533.42 g/mol
• Exact Mass: 532.10
• IUPAC Name: 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)butanoic acid
• SMILES: COc1ccccc1C(CNC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12)CC(=O)O
• InChI: InChI=1S/C28H25BrN2O4/c1-17-26(22-15-20(29)12-13-23(22)31-27(17)18-8-4-3-5-9-18)28(34)30-16-19(14-25(32)33)21-10-6-7-11-24(21)35-2/h3-13,15,19H,14,16H2,1-2H3,(H,30,34)(H,32,33)
• InChIKey: ARIQIXRCACPFFG-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.42
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)butanoic acid?

The IUPAC name of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)butanoic acid (CID 135358158) is 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)butanoic acid.

What is the SMILES notation for 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)butanoic acid?

The canonical SMILES for 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)butanoic acid is COc1ccccc1C(CNC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12)CC(=O)O.

What is the InChIKey of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)butanoic acid?

The InChIKey is ARIQIXRCACPFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrN2O4/c1-17-26(22-15-20(29)12-13-23(22)31-27(17)18-8-4-3-5-9-18)28(34)30-16-19(14-25(32)33)21-10-6-7-11-24(21)35-2/h3-13,15,19H,14,16H2,1-2H3,(H,30,34)(H,32,33).

What are the key properties of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)butanoic acid?

4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)butanoic acid has a molecular weight of 533.42 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)butanoic acid is sourced from PubChem (CID 135358158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).