6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid

C18H13F2NO3 — CID 56771935

IUPAC6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCc1ccc(Cn2cc(C(=O)O)c(=O)c3cc(F)c(F)cc32)cc1
InChIInChI=1S/C18H13F2NO3/c1-10-2-4-11(5-3-10)8-21-9-13(18(23)24)17(22)12-6-14(19)15(20)7-16(12)21/h2-7,9H,8H2,1H3,(H,23,24)
InChIKeyXRELAMXHHQZXGN-UHFFFAOYSA-N
MW329.30 g/mol
LogP3.33
Rot. Bonds3

About 6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid

6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 56771935) has the molecular formula C18H13F2NO3 and a molecular weight of 329.30 g/mol. Its IUPAC name is 6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID56771935
Molecular FormulaC18H13F2NO3
Molecular Weight329.30 g/mol
Exact Mass329.09
IUPAC Name6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCc1ccc(Cn2cc(C(=O)O)c(=O)c3cc(F)c(F)cc32)cc1
InChIInChI=1S/C18H13F2NO3/c1-10-2-4-11(5-3-10)8-21-9-13(18(23)24)17(22)12-6-14(19)15(20)7-16(12)21/h2-7,9H,8H2,1H3,(H,23,24)
InChIKeyXRELAMXHHQZXGN-UHFFFAOYSA-N
XLogP3.33
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid (CID 56771935) is 6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid is Cc1ccc(Cn2cc(C(=O)O)c(=O)c3cc(F)c(F)cc32)cc1.
What is the InChIKey of 6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is XRELAMXHHQZXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2NO3/c1-10-2-4-11(5-3-10)8-21-9-13(18(23)24)17(22)12-6-14(19)15(20)7-16(12)21/h2-7,9H,8H2,1H3,(H,23,24).
What are the key properties of 6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 329.30 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 56771935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).