[4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanediol

C19H15FN2O4 — CID 139417058

IUPAC[4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanediol
SMILESCc1ccc(C)c2oc(-c3nc(-c4ccc(C(O)O)c(F)c4)no3)cc12
InChIInChI=1S/C19H15FN2O4/c1-9-3-4-10(2)16-13(9)8-15(25-16)18-21-17(22-26-18)11-5-6-12(19(23)24)14(20)7-11/h3-8,19,23-24H,1-2H3
InChIKeyQPOMQKJRVZTOAG-UHFFFAOYSA-N
MW354.34 g/mol
LogP3.89
Rot. Bonds3

About [4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanediol

[4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanediol (PubChem CID 139417058) has the molecular formula C19H15FN2O4 and a molecular weight of 354.34 g/mol. Its IUPAC name is [4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanediol.

Molecular Properties

Compound Name[4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanediol
PubChem CID139417058
Molecular FormulaC19H15FN2O4
Molecular Weight354.34 g/mol
Exact Mass354.10
IUPAC Name[4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanediol
SMILESCc1ccc(C)c2oc(-c3nc(-c4ccc(C(O)O)c(F)c4)no3)cc12
InChIInChI=1S/C19H15FN2O4/c1-9-3-4-10(2)16-13(9)8-15(25-16)18-21-17(22-26-18)11-5-6-12(19(23)24)14(20)7-11/h3-8,19,23-24H,1-2H3
InChIKeyQPOMQKJRVZTOAG-UHFFFAOYSA-N
XLogP3.89
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol
CID 139417046
[4-[5-(7-chloro-4-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol
CID 139417099
4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-fluorobenzoic acid
CID 121414287
2-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5-prop-1-en-2-ylaniline
CID 163880214
2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136813381
2-amino-4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872210
methyl 3-amino-4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 121414266
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 63345348
3-fluoro-4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136827573
2-fluoro-5-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 60836750
(2S)-3-[(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanylpropane-1,2-diol
CID 97221137
4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methyl-1,2-thiazol-5-amine
CID 79391660

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanediol?
The IUPAC name of [4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanediol (CID 139417058) is [4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanediol.
What is the SMILES notation for [4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanediol?
The canonical SMILES for [4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanediol is Cc1ccc(C)c2oc(-c3nc(-c4ccc(C(O)O)c(F)c4)no3)cc12.
What is the InChIKey of [4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanediol?
The InChIKey is QPOMQKJRVZTOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O4/c1-9-3-4-10(2)16-13(9)8-15(25-16)18-21-17(22-26-18)11-5-6-12(19(23)24)14(20)7-11/h3-8,19,23-24H,1-2H3.
What are the key properties of [4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanediol?
[4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanediol has a molecular weight of 354.34 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanediol is sourced from PubChem (CID 139417058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).