6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(1-methoxycarbonyloxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid

C24H22ClF2NO6 — CID 67346197

IUPAC6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(1-methoxycarbonyloxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCOC(=O)OCC(C(C)C)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(F)cc21
InChIInChI=1S/C24H22ClF2NO6/c1-12(2)20(11-34-24(32)33-3)28-10-16(23(30)31)22(29)15-8-14(18(26)9-19(15)28)7-13-5-4-6-17(25)21(13)27/h4-6,8-10,12,20H,7,11H2,1-3H3,(H,30,31)
InChIKeySXRPNJDXYMJLPU-UHFFFAOYSA-N
MW493.89 g/mol
LogP5.20
Rot. Bonds7

About 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(1-methoxycarbonyloxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid

6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(1-methoxycarbonyloxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 67346197) has the molecular formula C24H22ClF2NO6 and a molecular weight of 493.89 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(1-methoxycarbonyloxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(1-methoxycarbonyloxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid
PubChem CID67346197
Molecular FormulaC24H22ClF2NO6
Molecular Weight493.89 g/mol
Exact Mass493.11
IUPAC Name6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(1-methoxycarbonyloxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCOC(=O)OCC(C(C)C)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(F)cc21
InChIInChI=1S/C24H22ClF2NO6/c1-12(2)20(11-34-24(32)33-3)28-10-16(23(30)31)22(29)15-8-14(18(26)9-19(15)28)7-13-5-4-6-17(25)21(13)27/h4-6,8-10,12,20H,7,11H2,1-3H3,(H,30,31)
InChIKeySXRPNJDXYMJLPU-UHFFFAOYSA-N
XLogP5.20
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.89
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(1-methoxycarbonyloxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(1-methoxycarbonyloxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid (CID 67346197) is 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(1-methoxycarbonyloxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(1-methoxycarbonyloxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(1-methoxycarbonyloxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid is COC(=O)OCC(C(C)C)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(F)cc21.
What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(1-methoxycarbonyloxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is SXRPNJDXYMJLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF2NO6/c1-12(2)20(11-34-24(32)33-3)28-10-16(23(30)31)22(29)15-8-14(18(26)9-19(15)28)7-13-5-4-6-17(25)21(13)27/h4-6,8-10,12,20H,7,11H2,1-3H3,(H,30,31).
What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(1-methoxycarbonyloxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid?
6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(1-methoxycarbonyloxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 493.89 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(1-methoxycarbonyloxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 67346197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).