3-[1-hydroxy-1-(7-methyl-1-benzofuran-2-yl)ethyl]benzonitrile

C18H15NO2 — CID 114724507

IUPAC3-[1-hydroxy-1-(7-methyl-1-benzofuran-2-yl)ethyl]benzonitrile
SMILESCc1cccc2cc(C(C)(O)c3cccc(C#N)c3)oc12
InChIInChI=1S/C18H15NO2/c1-12-5-3-7-14-10-16(21-17(12)14)18(2,20)15-8-4-6-13(9-15)11-19/h3-10,20H,1-2H3
InChIKeyMEVHTXMSVVFGBG-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.87
Rot. Bonds2

About 3-[1-hydroxy-1-(7-methyl-1-benzofuran-2-yl)ethyl]benzonitrile

3-[1-hydroxy-1-(7-methyl-1-benzofuran-2-yl)ethyl]benzonitrile (PubChem CID 114724507) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[1-hydroxy-1-(7-methyl-1-benzofuran-2-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-hydroxy-1-(7-methyl-1-benzofuran-2-yl)ethyl]benzonitrile
PubChem CID114724507
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name3-[1-hydroxy-1-(7-methyl-1-benzofuran-2-yl)ethyl]benzonitrile
SMILESCc1cccc2cc(C(C)(O)c3cccc(C#N)c3)oc12
InChIInChI=1S/C18H15NO2/c1-12-5-3-7-14-10-16(21-17(12)14)18(2,20)15-8-4-6-13(9-15)11-19/h3-10,20H,1-2H3
InChIKeyMEVHTXMSVVFGBG-UHFFFAOYSA-N
XLogP3.87
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethylphenyl)-1-(7-methyl-1-benzofuran-2-yl)ethanol
CID 114723155
3-[1-(2,5-dimethylphenyl)-1-hydroxyethyl]benzonitrile
CID 115481441
1-(7-methyl-1-benzofuran-2-yl)-1-thiophen-2-ylethanol
CID 114723213
4-[1-(1-benzofuran-2-yl)-1-hydroxyethyl]benzonitrile
CID 114724519
3-[1-(4-fluorophenyl)-1-hydroxyethyl]benzonitrile
CID 115481471
3-(1-hydroxy-1-quinolin-6-ylethyl)benzonitrile
CID 115481316
2-(3-cyanophenyl)-2-methylpropanoic acid
CID 22343997
3-[1-hydroxy-1-(3-propylphenyl)ethyl]benzonitrile
CID 116542774
4-[1-hydroxy-1-(5-methyl-1-benzofuran-2-yl)ethyl]benzonitrile
CID 114724520
3-[1-(4-bromo-1,3-thiazol-2-yl)-1-hydroxyethyl]benzonitrile
CID 114684428
3-(2-sulfanylpropan-2-yl)benzonitrile
CID 91874176
3-amino-1,1,1-trifluoro-2-(7-methyl-1-benzofuran-2-yl)butan-2-ol
CID 114733020

Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxy-1-(7-methyl-1-benzofuran-2-yl)ethyl]benzonitrile?
The IUPAC name of 3-[1-hydroxy-1-(7-methyl-1-benzofuran-2-yl)ethyl]benzonitrile (CID 114724507) is 3-[1-hydroxy-1-(7-methyl-1-benzofuran-2-yl)ethyl]benzonitrile.
What is the SMILES notation for 3-[1-hydroxy-1-(7-methyl-1-benzofuran-2-yl)ethyl]benzonitrile?
The canonical SMILES for 3-[1-hydroxy-1-(7-methyl-1-benzofuran-2-yl)ethyl]benzonitrile is Cc1cccc2cc(C(C)(O)c3cccc(C#N)c3)oc12.
What is the InChIKey of 3-[1-hydroxy-1-(7-methyl-1-benzofuran-2-yl)ethyl]benzonitrile?
The InChIKey is MEVHTXMSVVFGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c1-12-5-3-7-14-10-16(21-17(12)14)18(2,20)15-8-4-6-13(9-15)11-19/h3-10,20H,1-2H3.
What are the key properties of 3-[1-hydroxy-1-(7-methyl-1-benzofuran-2-yl)ethyl]benzonitrile?
3-[1-hydroxy-1-(7-methyl-1-benzofuran-2-yl)ethyl]benzonitrile has a molecular weight of 277.32 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxy-1-(7-methyl-1-benzofuran-2-yl)ethyl]benzonitrile is sourced from PubChem (CID 114724507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).