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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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).