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

C28H25BrN2O4 — CID 135358158

IUPAC4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)butanoic acid
SMILESCOc1ccccc1C(CNC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12)CC(=O)O
InChIInChI=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)
InChIKeyARIQIXRCACPFFG-UHFFFAOYSA-N
MW533.42 g/mol
LogP5.97
Rot. Bonds8

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 Name4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)butanoic acid
PubChem CID135358158
Molecular FormulaC28H25BrN2O4
Molecular Weight533.42 g/mol
Exact Mass532.10
IUPAC Name4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)butanoic acid
SMILESCOc1ccccc1C(CNC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12)CC(=O)O
InChIInChI=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)
InChIKeyARIQIXRCACPFFG-UHFFFAOYSA-N
XLogP5.97
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.42
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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).