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

C21H19ClFNO4 — CID 24860405

IUPAC6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxybutan-2-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCC[C@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)ccc21
InChIInChI=1S/C21H19ClFNO4/c1-2-14(11-25)24-10-16(21(27)28)20(26)15-9-12(6-7-18(15)24)8-13-4-3-5-17(22)19(13)23/h3-7,9-10,14,25H,2,8,11H2,1H3,(H,27,28)/t14-/m1/s1
InChIKeyFNNYFRCNFHNVAK-CQSZACIVSA-N
MW403.84 g/mol
LogP4.03
Rot. Bonds6

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

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxybutan-2-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 24860405) has the molecular formula C21H19ClFNO4 and a molecular weight of 403.84 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxybutan-2-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxybutan-2-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID24860405
Molecular FormulaC21H19ClFNO4
Molecular Weight403.84 g/mol
Exact Mass403.10
IUPAC Name6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxybutan-2-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCC[C@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)ccc21
InChIInChI=1S/C21H19ClFNO4/c1-2-14(11-25)24-10-16(21(27)28)20(26)15-9-12(6-7-18(15)24)8-13-4-3-5-17(22)19(13)23/h3-7,9-10,14,25H,2,8,11H2,1H3,(H,27,28)/t14-/m1/s1
InChIKeyFNNYFRCNFHNVAK-CQSZACIVSA-N
XLogP4.03
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 54.03
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-[(2R)-1-hydroxybutan-2-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxybutan-2-yl]-4-oxoquinoline-3-carboxylic acid (CID 24860405) is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxybutan-2-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxybutan-2-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxybutan-2-yl]-4-oxoquinoline-3-carboxylic acid is CC[C@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)ccc21.
What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxybutan-2-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is FNNYFRCNFHNVAK-CQSZACIVSA-N. The full InChI is InChI=1S/C21H19ClFNO4/c1-2-14(11-25)24-10-16(21(27)28)20(26)15-9-12(6-7-18(15)24)8-13-4-3-5-17(22)19(13)23/h3-7,9-10,14,25H,2,8,11H2,1H3,(H,27,28)/t14-/m1/s1.
What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxybutan-2-yl]-4-oxoquinoline-3-carboxylic acid?
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxybutan-2-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 403.84 g/mol, XLogP of 4.03, 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-[(2R)-1-hydroxybutan-2-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 24860405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).