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

C24H16BrFN2O4 — CID 118948167

IUPAC4-[(6-bromo-3-methoxy-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid
SMILESCOc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C24H16BrFN2O4/c1-32-22-20(23(29)28-19-9-7-14(24(30)31)11-17(19)26)16-12-15(25)8-10-18(16)27-21(22)13-5-3-2-4-6-13/h2-12H,1H3,(H,28,29)(H,30,31)
InChIKeyYLNLAEXVQYLGGN-UHFFFAOYSA-N
MW495.30 g/mol
LogP5.76
Rot. Bonds5

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

4-[(6-bromo-3-methoxy-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid (PubChem CID 118948167) has the molecular formula C24H16BrFN2O4 and a molecular weight of 495.30 g/mol. Its IUPAC name is 4-[(6-bromo-3-methoxy-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(6-bromo-3-methoxy-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid
PubChem CID118948167
Molecular FormulaC24H16BrFN2O4
Molecular Weight495.30 g/mol
Exact Mass494.03
IUPAC Name4-[(6-bromo-3-methoxy-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid
SMILESCOc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C24H16BrFN2O4/c1-32-22-20(23(29)28-19-9-7-14(24(30)31)11-17(19)26)16-12-15(25)8-10-18(16)27-21(22)13-5-3-2-4-6-13/h2-12H,1H3,(H,28,29)(H,30,31)
InChIKeyYLNLAEXVQYLGGN-UHFFFAOYSA-N
XLogP5.76
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.30
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-3-methoxy-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[(6-bromo-3-methoxy-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid (CID 118948167) is 4-[(6-bromo-3-methoxy-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(6-bromo-3-methoxy-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(6-bromo-3-methoxy-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid is COc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[(6-bromo-3-methoxy-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid?
The InChIKey is YLNLAEXVQYLGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrFN2O4/c1-32-22-20(23(29)28-19-9-7-14(24(30)31)11-17(19)26)16-12-15(25)8-10-18(16)27-21(22)13-5-3-2-4-6-13/h2-12H,1H3,(H,28,29)(H,30,31).
What are the key properties of 4-[(6-bromo-3-methoxy-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid?
4-[(6-bromo-3-methoxy-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid has a molecular weight of 495.30 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-3-methoxy-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 118948167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).