1-[[4-(2-cyanophenyl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid

C24H15FN2O3 — CID 46225354

IUPAC1-[[4-(2-cyanophenyl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESN#Cc1ccccc1-c1ccc(Cn2cc(C(=O)O)c(=O)c3c(F)cccc32)cc1
InChIInChI=1S/C24H15FN2O3/c25-20-6-3-7-21-22(20)23(28)19(24(29)30)14-27(21)13-15-8-10-16(11-9-15)18-5-2-1-4-17(18)12-26/h1-11,14H,13H2,(H,29,30)
InChIKeyQGOPGSLJJHVMPE-UHFFFAOYSA-N
MW398.39 g/mol
LogP4.43
Rot. Bonds4

About 1-[[4-(2-cyanophenyl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid

1-[[4-(2-cyanophenyl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 46225354) has the molecular formula C24H15FN2O3 and a molecular weight of 398.39 g/mol. Its IUPAC name is 1-[[4-(2-cyanophenyl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(2-cyanophenyl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID46225354
Molecular FormulaC24H15FN2O3
Molecular Weight398.39 g/mol
Exact Mass398.11
IUPAC Name1-[[4-(2-cyanophenyl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESN#Cc1ccccc1-c1ccc(Cn2cc(C(=O)O)c(=O)c3c(F)cccc32)cc1
InChIInChI=1S/C24H15FN2O3/c25-20-6-3-7-21-22(20)23(28)19(24(29)30)14-27(21)13-15-8-10-16(11-9-15)18-5-2-1-4-17(18)12-26/h1-11,14H,13H2,(H,29,30)
InChIKeyQGOPGSLJJHVMPE-UHFFFAOYSA-N
XLogP4.43
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-cyanophenyl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[[4-(2-cyanophenyl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid (CID 46225354) is 1-[[4-(2-cyanophenyl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(2-cyanophenyl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[[4-(2-cyanophenyl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid is N#Cc1ccccc1-c1ccc(Cn2cc(C(=O)O)c(=O)c3c(F)cccc32)cc1.
What is the InChIKey of 1-[[4-(2-cyanophenyl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is QGOPGSLJJHVMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15FN2O3/c25-20-6-3-7-21-22(20)23(28)19(24(29)30)14-27(21)13-15-8-10-16(11-9-15)18-5-2-1-4-17(18)12-26/h1-11,14H,13H2,(H,29,30).
What are the key properties of 1-[[4-(2-cyanophenyl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid?
1-[[4-(2-cyanophenyl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 398.39 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-cyanophenyl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 46225354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).