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

C22H21ClFNO4 — CID 118163153

IUPAC6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxypentan-3-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCCC(C(C)O)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)ccc21
InChIInChI=1S/C22H21ClFNO4/c1-3-18(12(2)26)25-11-16(22(28)29)21(27)15-10-13(7-8-19(15)25)9-14-5-4-6-17(23)20(14)24/h4-8,10-12,18,26H,3,9H2,1-2H3,(H,28,29)
InChIKeyGJBXMYHLXBWGEH-UHFFFAOYSA-N
MW417.86 g/mol
LogP4.41
Rot. Bonds6

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

6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxypentan-3-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 118163153) has the molecular formula C22H21ClFNO4 and a molecular weight of 417.86 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxypentan-3-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxypentan-3-yl)-4-oxoquinoline-3-carboxylic acid
PubChem CID118163153
Molecular FormulaC22H21ClFNO4
Molecular Weight417.86 g/mol
Exact Mass417.11
IUPAC Name6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxypentan-3-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCCC(C(C)O)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)ccc21
InChIInChI=1S/C22H21ClFNO4/c1-3-18(12(2)26)25-11-16(22(28)29)21(27)15-10-13(7-8-19(15)25)9-14-5-4-6-17(23)20(14)24/h4-8,10-12,18,26H,3,9H2,1-2H3,(H,28,29)
InChIKeyGJBXMYHLXBWGEH-UHFFFAOYSA-N
XLogP4.41
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.86
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxypentan-3-yl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxypentan-3-yl)-4-oxoquinoline-3-carboxylic acid (CID 118163153) is 6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxypentan-3-yl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxypentan-3-yl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxypentan-3-yl)-4-oxoquinoline-3-carboxylic acid is CCC(C(C)O)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)ccc21.
What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxypentan-3-yl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is GJBXMYHLXBWGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFNO4/c1-3-18(12(2)26)25-11-16(22(28)29)21(27)15-10-13(7-8-19(15)25)9-14-5-4-6-17(23)20(14)24/h4-8,10-12,18,26H,3,9H2,1-2H3,(H,28,29).
What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxypentan-3-yl)-4-oxoquinoline-3-carboxylic acid?
6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxypentan-3-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 417.86 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxypentan-3-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 118163153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).