4-[(6-chloro-7-fluoro-1-hydroxy-2-methyl-4-oxoquinolin-3-yl)methyl]benzoic acid

C18H13ClFNO4 — CID 171484529

IUPAC4-[(6-chloro-7-fluoro-1-hydroxy-2-methyl-4-oxoquinolin-3-yl)methyl]benzoic acid
SMILESCc1c(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(Cl)c(F)cc2n1O
InChIInChI=1S/C18H13ClFNO4/c1-9-12(6-10-2-4-11(5-3-10)18(23)24)17(22)13-7-14(19)15(20)8-16(13)21(9)25/h2-5,7-8,25H,6H2,1H3,(H,23,24)
InChIKeyWIXVGPANYOTSMT-UHFFFAOYSA-N
MW361.76 g/mol
LogP3.63
Rot. Bonds3

About 4-[(6-chloro-7-fluoro-1-hydroxy-2-methyl-4-oxoquinolin-3-yl)methyl]benzoic acid

4-[(6-chloro-7-fluoro-1-hydroxy-2-methyl-4-oxoquinolin-3-yl)methyl]benzoic acid (PubChem CID 171484529) has the molecular formula C18H13ClFNO4 and a molecular weight of 361.76 g/mol. Its IUPAC name is 4-[(6-chloro-7-fluoro-1-hydroxy-2-methyl-4-oxoquinolin-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(6-chloro-7-fluoro-1-hydroxy-2-methyl-4-oxoquinolin-3-yl)methyl]benzoic acid
PubChem CID171484529
Molecular FormulaC18H13ClFNO4
Molecular Weight361.76 g/mol
Exact Mass361.05
IUPAC Name4-[(6-chloro-7-fluoro-1-hydroxy-2-methyl-4-oxoquinolin-3-yl)methyl]benzoic acid
SMILESCc1c(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(Cl)c(F)cc2n1O
InChIInChI=1S/C18H13ClFNO4/c1-9-12(6-10-2-4-11(5-3-10)18(23)24)17(22)13-7-14(19)15(20)8-16(13)21(9)25/h2-5,7-8,25H,6H2,1H3,(H,23,24)
InChIKeyWIXVGPANYOTSMT-UHFFFAOYSA-N
XLogP3.63
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.76
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-7-fluoro-1-hydroxy-2-methyl-4-oxoquinolin-3-yl)methyl]benzoic acid?
The IUPAC name of 4-[(6-chloro-7-fluoro-1-hydroxy-2-methyl-4-oxoquinolin-3-yl)methyl]benzoic acid (CID 171484529) is 4-[(6-chloro-7-fluoro-1-hydroxy-2-methyl-4-oxoquinolin-3-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(6-chloro-7-fluoro-1-hydroxy-2-methyl-4-oxoquinolin-3-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(6-chloro-7-fluoro-1-hydroxy-2-methyl-4-oxoquinolin-3-yl)methyl]benzoic acid is Cc1c(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(Cl)c(F)cc2n1O.
What is the InChIKey of 4-[(6-chloro-7-fluoro-1-hydroxy-2-methyl-4-oxoquinolin-3-yl)methyl]benzoic acid?
The InChIKey is WIXVGPANYOTSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFNO4/c1-9-12(6-10-2-4-11(5-3-10)18(23)24)17(22)13-7-14(19)15(20)8-16(13)21(9)25/h2-5,7-8,25H,6H2,1H3,(H,23,24).
What are the key properties of 4-[(6-chloro-7-fluoro-1-hydroxy-2-methyl-4-oxoquinolin-3-yl)methyl]benzoic acid?
4-[(6-chloro-7-fluoro-1-hydroxy-2-methyl-4-oxoquinolin-3-yl)methyl]benzoic acid has a molecular weight of 361.76 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-7-fluoro-1-hydroxy-2-methyl-4-oxoquinolin-3-yl)methyl]benzoic acid is sourced from PubChem (CID 171484529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).