4-[7-(2-chloro-3-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]-4-oxobutanoic acid

C20H15ClFNO6 — CID 161384700

IUPAC4-[7-(2-chloro-3-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]-4-oxobutanoic acid
SMILESCn1c(=O)c(C(=O)CCC(=O)O)c(O)c2ccc(Oc3cccc(F)c3Cl)cc21
InChIInChI=1S/C20H15ClFNO6/c1-23-13-9-10(29-15-4-2-3-12(22)18(15)21)5-6-11(13)19(27)17(20(23)28)14(24)7-8-16(25)26/h2-6,9,27H,7-8H2,1H3,(H,25,26)
InChIKeyVSEIQUDOOGRGSB-UHFFFAOYSA-N
MW419.79 g/mol
LogP3.88
Rot. Bonds6

About 4-[7-(2-chloro-3-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]-4-oxobutanoic acid

4-[7-(2-chloro-3-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]-4-oxobutanoic acid (PubChem CID 161384700) has the molecular formula C20H15ClFNO6 and a molecular weight of 419.79 g/mol. Its IUPAC name is 4-[7-(2-chloro-3-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[7-(2-chloro-3-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]-4-oxobutanoic acid
PubChem CID161384700
Molecular FormulaC20H15ClFNO6
Molecular Weight419.79 g/mol
Exact Mass419.06
IUPAC Name4-[7-(2-chloro-3-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]-4-oxobutanoic acid
SMILESCn1c(=O)c(C(=O)CCC(=O)O)c(O)c2ccc(Oc3cccc(F)c3Cl)cc21
InChIInChI=1S/C20H15ClFNO6/c1-23-13-9-10(29-15-4-2-3-12(22)18(15)21)5-6-11(13)19(27)17(20(23)28)14(24)7-8-16(25)26/h2-6,9,27H,7-8H2,1H3,(H,25,26)
InChIKeyVSEIQUDOOGRGSB-UHFFFAOYSA-N
XLogP3.88
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.79
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[7-(2-chloro-3-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]-4-oxobutanoic 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 4-[7-(2-chloro-3-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[7-(2-chloro-3-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]-4-oxobutanoic acid (CID 161384700) is 4-[7-(2-chloro-3-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[7-(2-chloro-3-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[7-(2-chloro-3-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]-4-oxobutanoic acid is Cn1c(=O)c(C(=O)CCC(=O)O)c(O)c2ccc(Oc3cccc(F)c3Cl)cc21.
What is the InChIKey of 4-[7-(2-chloro-3-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]-4-oxobutanoic acid?
The InChIKey is VSEIQUDOOGRGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFNO6/c1-23-13-9-10(29-15-4-2-3-12(22)18(15)21)5-6-11(13)19(27)17(20(23)28)14(24)7-8-16(25)26/h2-6,9,27H,7-8H2,1H3,(H,25,26).
What are the key properties of 4-[7-(2-chloro-3-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]-4-oxobutanoic acid?
4-[7-(2-chloro-3-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]-4-oxobutanoic acid has a molecular weight of 419.79 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(2-chloro-3-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 161384700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).