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

C24H16BrFN2O3 — CID 118947820

IUPAC4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C24H16BrFN2O3/c1-13-21(23(29)28-20-9-7-15(24(30)31)11-18(20)26)17-12-16(25)8-10-19(17)27-22(13)14-5-3-2-4-6-14/h2-12H,1H3,(H,28,29)(H,30,31)
InChIKeyLCFQGSRRJKESSW-UHFFFAOYSA-N
MW479.31 g/mol
LogP6.06
Rot. Bonds4

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

4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid (PubChem CID 118947820) has the molecular formula C24H16BrFN2O3 and a molecular weight of 479.31 g/mol. Its IUPAC name is 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid
PubChem CID118947820
Molecular FormulaC24H16BrFN2O3
Molecular Weight479.31 g/mol
Exact Mass478.03
IUPAC Name4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C24H16BrFN2O3/c1-13-21(23(29)28-20-9-7-15(24(30)31)11-18(20)26)17-12-16(25)8-10-19(17)27-22(13)14-5-3-2-4-6-14/h2-12H,1H3,(H,28,29)(H,30,31)
InChIKeyLCFQGSRRJKESSW-UHFFFAOYSA-N
XLogP6.06
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.31
LogP ≤ 56.06
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-fluorobenzoic acid?
The IUPAC name of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid (CID 118947820) is 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid is Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid?
The InChIKey is LCFQGSRRJKESSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrFN2O3/c1-13-21(23(29)28-20-9-7-15(24(30)31)11-18(20)26)17-12-16(25)8-10-19(17)27-22(13)14-5-3-2-4-6-14/h2-12H,1H3,(H,28,29)(H,30,31).
What are the key properties of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid?
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid has a molecular weight of 479.31 g/mol, XLogP of 6.06, 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-fluorobenzoic acid is sourced from PubChem (CID 118947820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).