1-[(2-chloro-6-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid

C17H11ClFNO3 — CID 56771888

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2c(F)cccc2Cl)c2ccccc2c1=O
InChIInChI=1S/C17H11ClFNO3/c18-13-5-3-6-14(19)11(13)8-20-9-12(17(22)23)16(21)10-4-1-2-7-15(10)20/h1-7,9H,8H2,(H,22,23)
InChIKeyLVCMJDBFEOVZNP-UHFFFAOYSA-N
MW331.73 g/mol
LogP3.54
Rot. Bonds3

About 1-[(2-chloro-6-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid

1-[(2-chloro-6-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 56771888) has the molecular formula C17H11ClFNO3 and a molecular weight of 331.73 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID56771888
Molecular FormulaC17H11ClFNO3
Molecular Weight331.73 g/mol
Exact Mass331.04
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2c(F)cccc2Cl)c2ccccc2c1=O
InChIInChI=1S/C17H11ClFNO3/c18-13-5-3-6-14(19)11(13)8-20-9-12(17(22)23)16(21)10-4-1-2-7-15(10)20/h1-7,9H,8H2,(H,22,23)
InChIKeyLVCMJDBFEOVZNP-UHFFFAOYSA-N
XLogP3.54
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.73
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-pyrrolidin-1-ylmethanethione
CID 1303214
1-[(2,5-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 56771887
1-benzyl-5-fluoro-4-oxoquinoline-3-carboxylic acid
CID 46225414
7-bromo-1-[(2,6-difluorophenyl)methyl]-6-methyl-4-oxoquinoline-3-carboxylic acid
CID 23505912
3-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]propan-1-amine
CID 170868083
1-[2-(4-fluorophenyl)ethyl]-4-oxoquinoline-3-carboxylic acid
CID 171745595
4-oxo-1-(3,3,3-trifluoropropyl)quinoline-3-carboxylic acid
CID 64566721
ethyl (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 122179305
(2R)-1-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylamino]propan-2-ol
CID 124826510
butane;6-[(2-chloro-6-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-7-sulfanylquinoline-3-carboxylic acid
CID 143139587
(5E)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643345
4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoic acid
CID 122188097

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid (CID 56771888) is 1-[(2-chloro-6-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(Cc2c(F)cccc2Cl)c2ccccc2c1=O.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is LVCMJDBFEOVZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFNO3/c18-13-5-3-6-14(19)11(13)8-20-9-12(17(22)23)16(21)10-4-1-2-7-15(10)20/h1-7,9H,8H2,(H,22,23).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
1-[(2-chloro-6-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 331.73 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 56771888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).