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

C26H20BrClN2O3 — CID 135357195

IUPAC3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-chlorophenyl)propanoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(C(=O)O)c1ccccc1Cl
InChIInChI=1S/C26H20BrClN2O3/c1-15-23(25(31)29-14-20(26(32)33)18-9-5-6-10-21(18)28)19-13-17(27)11-12-22(19)30-24(15)16-7-3-2-4-8-16/h2-13,20H,14H2,1H3,(H,29,31)(H,32,33)
InChIKeyJQJVEYSPMJFZDV-UHFFFAOYSA-N
MW523.81 g/mol
LogP6.22
Rot. Bonds6

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

3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-chlorophenyl)propanoic acid (PubChem CID 135357195) has the molecular formula C26H20BrClN2O3 and a molecular weight of 523.81 g/mol. Its IUPAC name is 3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-chlorophenyl)propanoic acid
PubChem CID135357195
Molecular FormulaC26H20BrClN2O3
Molecular Weight523.81 g/mol
Exact Mass522.03
IUPAC Name3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-chlorophenyl)propanoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(C(=O)O)c1ccccc1Cl
InChIInChI=1S/C26H20BrClN2O3/c1-15-23(25(31)29-14-20(26(32)33)18-9-5-6-10-21(18)28)19-13-17(27)11-12-22(19)30-24(15)16-7-3-2-4-8-16/h2-13,20H,14H2,1H3,(H,29,31)(H,32,33)
InChIKeyJQJVEYSPMJFZDV-UHFFFAOYSA-N
XLogP6.22
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.81
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-chlorophenyl)propanoic acid?
The IUPAC name of 3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-chlorophenyl)propanoic acid (CID 135357195) is 3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-chlorophenyl)propanoic acid.
What is the SMILES notation for 3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-chlorophenyl)propanoic acid?
The canonical SMILES for 3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-chlorophenyl)propanoic acid is Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(C(=O)O)c1ccccc1Cl.
What is the InChIKey of 3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-chlorophenyl)propanoic acid?
The InChIKey is JQJVEYSPMJFZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrClN2O3/c1-15-23(25(31)29-14-20(26(32)33)18-9-5-6-10-21(18)28)19-13-17(27)11-12-22(19)30-24(15)16-7-3-2-4-8-16/h2-13,20H,14H2,1H3,(H,29,31)(H,32,33).
What are the key properties of 3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-chlorophenyl)propanoic acid?
3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-chlorophenyl)propanoic acid has a molecular weight of 523.81 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-chlorophenyl)propanoic acid is sourced from PubChem (CID 135357195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).