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

C30H20BrClN2O3 — CID 176682519

IUPAC4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(4-chlorophenyl)benzoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(C(=O)O)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C30H20BrClN2O3/c1-17-27(24-16-21(31)10-14-26(24)33-28(17)19-5-3-2-4-6-19)29(35)34-25-13-9-20(30(36)37)15-23(25)18-7-11-22(32)12-8-18/h2-16H,1H3,(H,34,35)(H,36,37)
InChIKeyUPLXSDDWMQUZLE-UHFFFAOYSA-N
MW571.86 g/mol
LogP8.24
Rot. Bonds5

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

4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(4-chlorophenyl)benzoic acid (PubChem CID 176682519) has the molecular formula C30H20BrClN2O3 and a molecular weight of 571.86 g/mol. Its IUPAC name is 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(4-chlorophenyl)benzoic acid.

Molecular Properties

Compound Name4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(4-chlorophenyl)benzoic acid
PubChem CID176682519
Molecular FormulaC30H20BrClN2O3
Molecular Weight571.86 g/mol
Exact Mass570.03
IUPAC Name4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(4-chlorophenyl)benzoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(C(=O)O)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C30H20BrClN2O3/c1-17-27(24-16-21(31)10-14-26(24)33-28(17)19-5-3-2-4-6-19)29(35)34-25-13-9-20(30(36)37)15-23(25)18-7-11-22(32)12-8-18/h2-16H,1H3,(H,34,35)(H,36,37)
InChIKeyUPLXSDDWMQUZLE-UHFFFAOYSA-N
XLogP8.24
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.86
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-methylbenzoic acid
CID 118947974
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethyl)benzoic acid
CID 118948481
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-pyridazin-3-ylbenzoic acid
CID 176682630
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]benzoic acid
CID 176682537
[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-chlorophenyl] pentanoate
CID 175016679
4-[[6-(difluoromethyl)-3-methyl-2-phenylquinoline-4-carbonyl]amino]-3-fluorobenzoic acid
CID 118948447
6-bromo-N-(2,6-dimethylphenyl)-3-methyl-2-phenylquinoline-4-carboxamide
CID 163338403
ethyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethoxy)benzoate
CID 118948179
6-bromo-3-chloro-N-(4-chlorophenyl)-2-phenylquinoline-4-carboxamide
CID 175017048
2-(4-chlorophenyl)-N-[4-[4-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]-3-methylquinoline-4-carboxamide
CID 3533143
N-(4-bromo-2-fluorophenyl)-2-(4-methoxyphenyl)-3-methylquinoline-4-carboxamide
CID 4617189
4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-3-methylsulfanylbenzoic acid
CID 130405594

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(4-chlorophenyl)benzoic acid?
The IUPAC name of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(4-chlorophenyl)benzoic acid (CID 176682519) is 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(4-chlorophenyl)benzoic acid.
What is the SMILES notation for 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(4-chlorophenyl)benzoic acid?
The canonical SMILES for 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(4-chlorophenyl)benzoic acid is Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(C(=O)O)cc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(4-chlorophenyl)benzoic acid?
The InChIKey is UPLXSDDWMQUZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20BrClN2O3/c1-17-27(24-16-21(31)10-14-26(24)33-28(17)19-5-3-2-4-6-19)29(35)34-25-13-9-20(30(36)37)15-23(25)18-7-11-22(32)12-8-18/h2-16H,1H3,(H,34,35)(H,36,37).
What are the key properties of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(4-chlorophenyl)benzoic acid?
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(4-chlorophenyl)benzoic acid has a molecular weight of 571.86 g/mol, XLogP of 8.24, 5 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-(4-chlorophenyl)benzoic acid is sourced from PubChem (CID 176682519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).