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

C28H25BrN2O4 — CID 135357254

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

4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(3-methoxyphenyl)butanoic acid (PubChem CID 135357254) 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-(3-methoxyphenyl)butanoic acid.

Molecular Properties

• Compound Name: 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(3-methoxyphenyl)butanoic acid
• PubChem CID: 135357254
• 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-(3-methoxyphenyl)butanoic acid
• SMILES: COc1cccc(C(CNC(=O)c2c(C)c(-c3ccccc3)nc3ccc(Br)cc23)CC(=O)O)c1
• InChI: InChI=1S/C28H25BrN2O4/c1-17-26(23-15-21(29)11-12-24(23)31-27(17)18-7-4-3-5-8-18)28(34)30-16-20(14-25(32)33)19-9-6-10-22(13-19)35-2/h3-13,15,20H,14,16H2,1-2H3,(H,30,34)(H,32,33)
• InChIKey: PRZURRGRIUGCGH-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-(3-methoxyphenyl)butanoic acid?

The IUPAC name of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(3-methoxyphenyl)butanoic acid (CID 135357254) is 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(3-methoxyphenyl)butanoic acid.

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

The canonical SMILES for 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(3-methoxyphenyl)butanoic acid is COc1cccc(C(CNC(=O)c2c(C)c(-c3ccccc3)nc3ccc(Br)cc23)CC(=O)O)c1.

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

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

4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(3-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-(3-methoxyphenyl)butanoic acid is sourced from PubChem (CID 135357254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).