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

C18H13ClN2O4 — CID 139417099

IUPAC[4-[5-(7-chloro-4-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol
SMILESCc1ccc(Cl)c2oc(-c3nc(-c4ccc(C(O)O)cc4)no3)cc12
InChIInChI=1S/C18H13ClN2O4/c1-9-2-7-13(19)15-12(9)8-14(24-15)17-20-16(21-25-17)10-3-5-11(6-4-10)18(22)23/h2-8,18,22-23H,1H3
InChIKeyPJRXNJSRZCELMG-UHFFFAOYSA-N
MW356.77 g/mol
LogP4.09
Rot. Bonds3

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

[4-[5-(7-chloro-4-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol (PubChem CID 139417099) has the molecular formula C18H13ClN2O4 and a molecular weight of 356.77 g/mol. Its IUPAC name is [4-[5-(7-chloro-4-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol.

Molecular Properties

Compound Name[4-[5-(7-chloro-4-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol
PubChem CID139417099
Molecular FormulaC18H13ClN2O4
Molecular Weight356.77 g/mol
Exact Mass356.06
IUPAC Name[4-[5-(7-chloro-4-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol
SMILESCc1ccc(Cl)c2oc(-c3nc(-c4ccc(C(O)O)cc4)no3)cc12
InChIInChI=1S/C18H13ClN2O4/c1-9-2-7-13(19)15-12(9)8-14(24-15)17-20-16(21-25-17)10-3-5-11(6-4-10)18(22)23/h2-8,18,22-23H,1H3
InChIKeyPJRXNJSRZCELMG-UHFFFAOYSA-N
XLogP4.09
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 54.09
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-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanediol
CID 139417058
5-(3-chloro-4-methylphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 931247
4-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 63195043
2-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5-prop-1-en-2-ylaniline
CID 163880214
5-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 705865
4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 81494253
1-(7-chloro-4-methyl-1-benzofuran-2-yl)propan-1-ol
CID 65439178
3-chloro-4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]benzaldehyde
CID 145101943
methyl 3-amino-4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 121414266
1-(7-chloro-4-methyl-1-benzofuran-2-yl)-2,2-dimethylpropan-1-ol
CID 65438982
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 81491862

Frequently Asked Questions

What is the IUPAC name of [4-[5-(7-chloro-4-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol?
The IUPAC name of [4-[5-(7-chloro-4-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol (CID 139417099) is [4-[5-(7-chloro-4-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol.
What is the SMILES notation for [4-[5-(7-chloro-4-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol?
The canonical SMILES for [4-[5-(7-chloro-4-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol is Cc1ccc(Cl)c2oc(-c3nc(-c4ccc(C(O)O)cc4)no3)cc12.
What is the InChIKey of [4-[5-(7-chloro-4-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol?
The InChIKey is PJRXNJSRZCELMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O4/c1-9-2-7-13(19)15-12(9)8-14(24-15)17-20-16(21-25-17)10-3-5-11(6-4-10)18(22)23/h2-8,18,22-23H,1H3.
What are the key properties of [4-[5-(7-chloro-4-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol?
[4-[5-(7-chloro-4-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol has a molecular weight of 356.77 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(7-chloro-4-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol is sourced from PubChem (CID 139417099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).