5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid

C18H13F2NO4 — CID 24751745

IUPAC5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCOc1ccc(Cn2cc(C(=O)O)c(=O)c3c(F)ccc(F)c32)cc1
InChIInChI=1S/C18H13F2NO4/c1-25-11-4-2-10(3-5-11)8-21-9-12(18(23)24)17(22)15-13(19)6-7-14(20)16(15)21/h2-7,9H,8H2,1H3,(H,23,24)
InChIKeyUMSKUZHBEMUBRO-UHFFFAOYSA-N
MW345.30 g/mol
LogP3.03
Rot. Bonds4

About 5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid

5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 24751745) has the molecular formula C18H13F2NO4 and a molecular weight of 345.30 g/mol. Its IUPAC name is 5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID24751745
Molecular FormulaC18H13F2NO4
Molecular Weight345.30 g/mol
Exact Mass345.08
IUPAC Name5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCOc1ccc(Cn2cc(C(=O)O)c(=O)c3c(F)ccc(F)c32)cc1
InChIInChI=1S/C18H13F2NO4/c1-25-11-4-2-10(3-5-11)8-21-9-12(18(23)24)17(22)15-13(19)6-7-14(20)16(15)21/h2-7,9H,8H2,1H3,(H,23,24)
InChIKeyUMSKUZHBEMUBRO-UHFFFAOYSA-N
XLogP3.03
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid (CID 24751745) is 5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid is COc1ccc(Cn2cc(C(=O)O)c(=O)c3c(F)ccc(F)c32)cc1.
What is the InChIKey of 5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is UMSKUZHBEMUBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2NO4/c1-25-11-4-2-10(3-5-11)8-21-9-12(18(23)24)17(22)15-13(19)6-7-14(20)16(15)21/h2-7,9H,8H2,1H3,(H,23,24).
What are the key properties of 5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 345.30 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 24751745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).