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

C20H16FNO6 — CID 157266952

IUPAC4-[7-(2-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]-4-oxobutanoic acid
SMILESCn1c(=O)c(C(=O)CCC(=O)O)c(O)c2ccc(Oc3ccccc3F)cc21
InChIInChI=1S/C20H16FNO6/c1-22-14-10-11(28-16-5-3-2-4-13(16)21)6-7-12(14)19(26)18(20(22)27)15(23)8-9-17(24)25/h2-7,10,26H,8-9H2,1H3,(H,24,25)
InChIKeyAYCIBSORUZMWDQ-UHFFFAOYSA-N
MW385.35 g/mol
LogP3.22
Rot. Bonds6

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

4-[7-(2-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]-4-oxobutanoic acid (PubChem CID 157266952) has the molecular formula C20H16FNO6 and a molecular weight of 385.35 g/mol. Its IUPAC name is 4-[7-(2-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[7-(2-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]-4-oxobutanoic acid
PubChem CID157266952
Molecular FormulaC20H16FNO6
Molecular Weight385.35 g/mol
Exact Mass385.10
IUPAC Name4-[7-(2-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]-4-oxobutanoic acid
SMILESCn1c(=O)c(C(=O)CCC(=O)O)c(O)c2ccc(Oc3ccccc3F)cc21
InChIInChI=1S/C20H16FNO6/c1-22-14-10-11(28-16-5-3-2-4-13(16)21)6-7-12(14)19(26)18(20(22)27)15(23)8-9-17(24)25/h2-7,10,26H,8-9H2,1H3,(H,24,25)
InChIKeyAYCIBSORUZMWDQ-UHFFFAOYSA-N
XLogP3.22
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(2-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[7-(2-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]-4-oxobutanoic acid (CID 157266952) is 4-[7-(2-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[7-(2-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[7-(2-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]-4-oxobutanoic acid is Cn1c(=O)c(C(=O)CCC(=O)O)c(O)c2ccc(Oc3ccccc3F)cc21.
What is the InChIKey of 4-[7-(2-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]-4-oxobutanoic acid?
The InChIKey is AYCIBSORUZMWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO6/c1-22-14-10-11(28-16-5-3-2-4-13(16)21)6-7-12(14)19(26)18(20(22)27)15(23)8-9-17(24)25/h2-7,10,26H,8-9H2,1H3,(H,24,25).
What are the key properties of 4-[7-(2-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]-4-oxobutanoic acid?
4-[7-(2-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]-4-oxobutanoic acid has a molecular weight of 385.35 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(2-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 157266952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).