2-fluoro-4-[5-[3-methyl-4-(2-oxo-1-pyridinyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid

C21H14FN3O4 — CID 59495767

IUPAC2-fluoro-4-[5-[3-methyl-4-(2-oxo-1-pyridinyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCc1cc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)ccc1-n1ccccc1=O
InChIInChI=1S/C21H14FN3O4/c1-12-10-14(6-8-17(12)25-9-3-2-4-18(25)26)20-23-19(24-29-20)13-5-7-15(21(27)28)16(22)11-13/h2-11H,1H3,(H,27,28)
InChIKeyKGLGVTANRGUNNP-UHFFFAOYSA-N
MW391.36 g/mol
LogP3.70
Rot. Bonds4

About 2-fluoro-4-[5-[3-methyl-4-(2-oxo-1-pyridinyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid

2-fluoro-4-[5-[3-methyl-4-(2-oxo-1-pyridinyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 59495767) has the molecular formula C21H14FN3O4 and a molecular weight of 391.36 g/mol. Its IUPAC name is 2-fluoro-4-[5-[3-methyl-4-(2-oxo-1-pyridinyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[5-[3-methyl-4-(2-oxo-1-pyridinyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID59495767
Molecular FormulaC21H14FN3O4
Molecular Weight391.36 g/mol
Exact Mass391.10
IUPAC Name2-fluoro-4-[5-[3-methyl-4-(2-oxo-1-pyridinyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCc1cc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)ccc1-n1ccccc1=O
InChIInChI=1S/C21H14FN3O4/c1-12-10-14(6-8-17(12)25-9-3-2-4-18(25)26)20-23-19(24-29-20)13-5-7-15(21(27)28)16(22)11-13/h2-11H,1H3,(H,27,28)
InChIKeyKGLGVTANRGUNNP-UHFFFAOYSA-N
XLogP3.70
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-fluoro-4-[5-[3-methyl-4-(2-oxo-1-pyridinyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid with MolForge

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Related Compounds

2-fluoro-4-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 25255870
2-fluoro-4-[5-[4-[2-(methoxymethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 25255478
methyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 67528201
2-fluoro-4-[5-[3-(methanesulfonamidomethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 59495794
4-[5-[2-chloro-3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
CID 140553958
2-fluoro-4-[5-(3-methyl-4-morpholin-4-ylphenyl)-1,2-oxazol-3-yl]benzoic acid
CID 142703560
5-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-hydroxybenzoic acid
CID 135924068
5-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 63383042
1-[2-fluoro-4-[5-[4-[2-(methoxymethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethenamine
CID 143784157
4-[5-[3-cyano-4-(6-methylheptyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
CID 143784278
5-cyclopropyl-2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
CID 53095575
[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 59509428

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-[3-methyl-4-(2-oxo-1-pyridinyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 2-fluoro-4-[5-[3-methyl-4-(2-oxo-1-pyridinyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid (CID 59495767) is 2-fluoro-4-[5-[3-methyl-4-(2-oxo-1-pyridinyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[5-[3-methyl-4-(2-oxo-1-pyridinyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[5-[3-methyl-4-(2-oxo-1-pyridinyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid is Cc1cc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)ccc1-n1ccccc1=O.
What is the InChIKey of 2-fluoro-4-[5-[3-methyl-4-(2-oxo-1-pyridinyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is KGLGVTANRGUNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O4/c1-12-10-14(6-8-17(12)25-9-3-2-4-18(25)26)20-23-19(24-29-20)13-5-7-15(21(27)28)16(22)11-13/h2-11H,1H3,(H,27,28).
What are the key properties of 2-fluoro-4-[5-[3-methyl-4-(2-oxo-1-pyridinyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
2-fluoro-4-[5-[3-methyl-4-(2-oxo-1-pyridinyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 391.36 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-[3-methyl-4-(2-oxo-1-pyridinyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 59495767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).