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

C19H16N2O4 — CID 139417046

IUPAC[4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol
SMILESCc1ccc(C)c2oc(-c3nc(-c4ccc(C(O)O)cc4)no3)cc12
InChIInChI=1S/C19H16N2O4/c1-10-3-4-11(2)16-14(10)9-15(24-16)18-20-17(21-25-18)12-5-7-13(8-6-12)19(22)23/h3-9,19,22-23H,1-2H3
InChIKeyMTIIXJIBHYMDCQ-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.75
Rot. Bonds3

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

[4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol (PubChem CID 139417046) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is [4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol.

Molecular Properties

Compound Name[4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol
PubChem CID139417046
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name[4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol
SMILESCc1ccc(C)c2oc(-c3nc(-c4ccc(C(O)O)cc4)no3)cc12
InChIInChI=1S/C19H16N2O4/c1-10-3-4-11(2)16-14(10)9-15(24-16)18-20-17(21-25-18)12-5-7-13(8-6-12)19(22)23/h3-9,19,22-23H,1-2H3
InChIKeyMTIIXJIBHYMDCQ-UHFFFAOYSA-N
XLogP3.75
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.75
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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Frequently Asked Questions

What is the IUPAC name of [4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol?
The IUPAC name of [4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol (CID 139417046) is [4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol.
What is the SMILES notation for [4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol?
The canonical SMILES for [4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol is Cc1ccc(C)c2oc(-c3nc(-c4ccc(C(O)O)cc4)no3)cc12.
What is the InChIKey of [4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol?
The InChIKey is MTIIXJIBHYMDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-10-3-4-11(2)16-14(10)9-15(24-16)18-20-17(21-25-18)12-5-7-13(8-6-12)19(22)23/h3-9,19,22-23H,1-2H3.
What are the key properties of [4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol?
[4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol has a molecular weight of 336.35 g/mol, XLogP of 3.75, 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]phenyl]methanediol is sourced from PubChem (CID 139417046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).