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

C25H19BrN2O3 — CID 118947974

IUPAC4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12
InChIInChI=1S/C25H19BrN2O3/c1-14-12-17(25(30)31)8-10-20(14)28-24(29)22-15(2)23(16-6-4-3-5-7-16)27-21-11-9-18(26)13-19(21)22/h3-13H,1-2H3,(H,28,29)(H,30,31)
InChIKeyTUHZDEPWTLSPBE-UHFFFAOYSA-N
MW475.34 g/mol
LogP6.23
Rot. Bonds4

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

4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-methylbenzoic acid (PubChem CID 118947974) has the molecular formula C25H19BrN2O3 and a molecular weight of 475.34 g/mol. Its IUPAC name is 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-methylbenzoic acid
PubChem CID118947974
Molecular FormulaC25H19BrN2O3
Molecular Weight475.34 g/mol
Exact Mass474.06
IUPAC Name4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12
InChIInChI=1S/C25H19BrN2O3/c1-14-12-17(25(30)31)8-10-20(14)28-24(29)22-15(2)23(16-6-4-3-5-7-16)27-21-11-9-18(26)13-19(21)22/h3-13H,1-2H3,(H,28,29)(H,30,31)
InChIKeyTUHZDEPWTLSPBE-UHFFFAOYSA-N
XLogP6.23
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.34
LogP ≤ 56.23
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-(trifluoromethyl)benzoic acid
CID 118948481
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(4-chlorophenyl)benzoic acid
CID 176682519
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
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
4-[[6-(difluoromethyl)-3-methyl-2-phenylquinoline-4-carbonyl]amino]-3-fluorobenzoic acid
CID 118948447
ethyl 2-[3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-methylphenyl]propanoate
CID 153407898
tert-butyl 6-bromo-3-methyl-2-phenylquinoline-4-carboxylate
CID 122551271
4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-3-methylsulfanylbenzoic acid
CID 130405594
N-(4-bromo-2-fluorophenyl)-2-(4-methoxyphenyl)-3-methylquinoline-4-carboxamide
CID 4617189
[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-chlorophenyl] pentanoate
CID 175016679

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-methylbenzoic acid?
The IUPAC name of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-methylbenzoic acid (CID 118947974) is 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-methylbenzoic acid?
The canonical SMILES for 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12.
What is the InChIKey of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-methylbenzoic acid?
The InChIKey is TUHZDEPWTLSPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN2O3/c1-14-12-17(25(30)31)8-10-20(14)28-24(29)22-15(2)23(16-6-4-3-5-7-16)27-21-11-9-18(26)13-19(21)22/h3-13H,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-methylbenzoic acid?
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-methylbenzoic acid has a molecular weight of 475.34 g/mol, XLogP of 6.23, 4 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-methylbenzoic acid is sourced from PubChem (CID 118947974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).