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

C27H22BrClN2O3 — CID 135357378

IUPAC4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chlorophenyl)butanoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(CC(=O)O)c1ccccc1Cl
InChIInChI=1S/C27H22BrClN2O3/c1-16-25(27(34)30-15-18(13-24(32)33)20-9-5-6-10-22(20)29)21-14-19(28)11-12-23(21)31-26(16)17-7-3-2-4-8-17/h2-12,14,18H,13,15H2,1H3,(H,30,34)(H,32,33)
InChIKeyRTPIJAVXJNAJOS-UHFFFAOYSA-N
MW537.84 g/mol
LogP6.61
Rot. Bonds7

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

4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chlorophenyl)butanoic acid (PubChem CID 135357378) has the molecular formula C27H22BrClN2O3 and a molecular weight of 537.84 g/mol. Its IUPAC name is 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chlorophenyl)butanoic acid.

Molecular Properties

Compound Name4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chlorophenyl)butanoic acid
PubChem CID135357378
Molecular FormulaC27H22BrClN2O3
Molecular Weight537.84 g/mol
Exact Mass536.05
IUPAC Name4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chlorophenyl)butanoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(CC(=O)O)c1ccccc1Cl
InChIInChI=1S/C27H22BrClN2O3/c1-16-25(27(34)30-15-18(13-24(32)33)20-9-5-6-10-22(20)29)21-14-19(28)11-12-23(21)31-26(16)17-7-3-2-4-8-17/h2-12,14,18H,13,15H2,1H3,(H,30,34)(H,32,33)
InChIKeyRTPIJAVXJNAJOS-UHFFFAOYSA-N
XLogP6.61
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.84
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-chlorophenyl)butanoic acid?
The IUPAC name of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chlorophenyl)butanoic acid (CID 135357378) is 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chlorophenyl)butanoic acid.
What is the SMILES notation for 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chlorophenyl)butanoic acid?
The canonical SMILES for 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chlorophenyl)butanoic acid is Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(CC(=O)O)c1ccccc1Cl.
What is the InChIKey of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chlorophenyl)butanoic acid?
The InChIKey is RTPIJAVXJNAJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrClN2O3/c1-16-25(27(34)30-15-18(13-24(32)33)20-9-5-6-10-22(20)29)21-14-19(28)11-12-23(21)31-26(16)17-7-3-2-4-8-17/h2-12,14,18H,13,15H2,1H3,(H,30,34)(H,32,33).
What are the key properties of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chlorophenyl)butanoic acid?
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chlorophenyl)butanoic acid has a molecular weight of 537.84 g/mol, XLogP of 6.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chlorophenyl)butanoic acid is sourced from PubChem (CID 135357378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).