1-[(2,5-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid

C17H11F2NO3 — CID 56771887

IUPAC1-[(2,5-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2cc(F)ccc2F)c2ccccc2c1=O
InChIInChI=1S/C17H11F2NO3/c18-11-5-6-14(19)10(7-11)8-20-9-13(17(22)23)16(21)12-3-1-2-4-15(12)20/h1-7,9H,8H2,(H,22,23)
InChIKeyQCRMIPHURAYYQH-UHFFFAOYSA-N
MW315.28 g/mol
LogP3.03
Rot. Bonds3

About 1-[(2,5-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid

1-[(2,5-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 56771887) has the molecular formula C17H11F2NO3 and a molecular weight of 315.28 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID56771887
Molecular FormulaC17H11F2NO3
Molecular Weight315.28 g/mol
Exact Mass315.07
IUPAC Name1-[(2,5-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2cc(F)ccc2F)c2ccccc2c1=O
InChIInChI=1S/C17H11F2NO3/c18-11-5-6-14(19)10(7-11)8-20-9-13(17(22)23)16(21)12-3-1-2-4-15(12)20/h1-7,9H,8H2,(H,22,23)
InChIKeyQCRMIPHURAYYQH-UHFFFAOYSA-N
XLogP3.03
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-fluoro-2-methylphenyl)methyl]indole-3-carboxylic acid
CID 114346298
1-[2-(4-fluorophenyl)ethyl]-4-oxoquinoline-3-carboxylic acid
CID 171745595
1-[(2-chloro-6-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 56771888
2-[6-fluoro-1-[(2-fluorophenyl)methyl]-4-oxoquinolin-3-yl]acetic acid
CID 45274855
6-fluoro-1-[(2-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid
CID 94674833
4-oxo-1-(3,3,3-trifluoropropyl)quinoline-3-carboxylic acid
CID 64566721
1-benzyl-6-fluoroindole-3-carboxylic acid
CID 23073198
6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 94674258
6-amino-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 118706084
1-(naphthalen-1-ylmethyl)indole-3-carboxylic acid
CID 91690124
1-benzyl-5-fluoro-4-oxoquinoline-3-carboxylic acid
CID 46225414
1-(3-hydroxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid
CID 79354862

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid (CID 56771887) is 1-[(2,5-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(Cc2cc(F)ccc2F)c2ccccc2c1=O.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is QCRMIPHURAYYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2NO3/c18-11-5-6-14(19)10(7-11)8-20-9-13(17(22)23)16(21)12-3-1-2-4-15(12)20/h1-7,9H,8H2,(H,22,23).
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
1-[(2,5-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 315.28 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 56771887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).