4-[5-[3-cyano-4-(6-methylheptyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid

C24H24FN3O3 — CID 143784278

IUPAC4-[5-[3-cyano-4-(6-methylheptyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
SMILESCC(C)CCCCCc1ccc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)cc1C#N
InChIInChI=1S/C24H24FN3O3/c1-15(2)6-4-3-5-7-16-8-9-18(12-19(16)14-26)23-27-22(28-31-23)17-10-11-20(24(29)30)21(25)13-17/h8-13,15H,3-7H2,1-2H3,(H,29,30)
InChIKeyFCWNJYCWOWWNFH-UHFFFAOYSA-N
MW421.47 g/mol
LogP5.87
Rot. Bonds9

About 4-[5-[3-cyano-4-(6-methylheptyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid

4-[5-[3-cyano-4-(6-methylheptyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid (PubChem CID 143784278) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is 4-[5-[3-cyano-4-(6-methylheptyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[5-[3-cyano-4-(6-methylheptyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
PubChem CID143784278
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Name4-[5-[3-cyano-4-(6-methylheptyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
SMILESCC(C)CCCCCc1ccc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)cc1C#N
InChIInChI=1S/C24H24FN3O3/c1-15(2)6-4-3-5-7-16-8-9-18(12-19(16)14-26)23-27-22(28-31-23)17-10-11-20(24(29)30)21(25)13-17/h8-13,15H,3-7H2,1-2H3,(H,29,30)
InChIKeyFCWNJYCWOWWNFH-UHFFFAOYSA-N
XLogP5.87
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.47
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[5-[3-cyano-4-(6-methylheptyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic 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
4-[5-[4-[ethyl(2-methylpropyl)amino]-3-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
CID 59495808
2-fluoro-4-[5-[4-[2-(methoxymethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 25255478
ethyl 3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]propanoate
CID 67288846
2-fluoro-4-[5-[3-methyl-4-(2-oxo-1-pyridinyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 59495767
2-(4-cyano-3-fluorophenyl)-4-pentylbenzoic acid
CID 46864040
2-fluoro-4-[5-[3-(methanesulfonamidomethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 59495794
2,4-bis(10-methylundecyl)benzene-1,3-dicarboxylic acid
CID 89482451
3-[[2-fluoro-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutane-1-carboxylic acid
CID 139266790
methyl 2-fluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
CID 172533149
4-[4-[5-[3-cyano-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid;4-[4-[5-(3-cyano-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid
CID 158479840
4-[5-[2-chloro-3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
CID 140553958

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-cyano-4-(6-methylheptyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[5-[3-cyano-4-(6-methylheptyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid (CID 143784278) is 4-[5-[3-cyano-4-(6-methylheptyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[5-[3-cyano-4-(6-methylheptyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[5-[3-cyano-4-(6-methylheptyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid is CC(C)CCCCCc1ccc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)cc1C#N.
What is the InChIKey of 4-[5-[3-cyano-4-(6-methylheptyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
The InChIKey is FCWNJYCWOWWNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3/c1-15(2)6-4-3-5-7-16-8-9-18(12-19(16)14-26)23-27-22(28-31-23)17-10-11-20(24(29)30)21(25)13-17/h8-13,15H,3-7H2,1-2H3,(H,29,30).
What are the key properties of 4-[5-[3-cyano-4-(6-methylheptyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
4-[5-[3-cyano-4-(6-methylheptyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid has a molecular weight of 421.47 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-cyano-4-(6-methylheptyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 143784278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).