4-[1-hydroxy-1-(5-methyl-1-benzofuran-2-yl)ethyl]benzonitrile

C18H15NO2 — CID 114724520

IUPAC4-[1-hydroxy-1-(5-methyl-1-benzofuran-2-yl)ethyl]benzonitrile
SMILESCc1ccc2oc(C(C)(O)c3ccc(C#N)cc3)cc2c1
InChIInChI=1S/C18H15NO2/c1-12-3-8-16-14(9-12)10-17(21-16)18(2,20)15-6-4-13(11-19)5-7-15/h3-10,20H,1-2H3
InChIKeyIWTNVJUSVXXBQT-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.87
Rot. Bonds2

About 4-[1-hydroxy-1-(5-methyl-1-benzofuran-2-yl)ethyl]benzonitrile

4-[1-hydroxy-1-(5-methyl-1-benzofuran-2-yl)ethyl]benzonitrile (PubChem CID 114724520) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-[1-hydroxy-1-(5-methyl-1-benzofuran-2-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-hydroxy-1-(5-methyl-1-benzofuran-2-yl)ethyl]benzonitrile
PubChem CID114724520
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name4-[1-hydroxy-1-(5-methyl-1-benzofuran-2-yl)ethyl]benzonitrile
SMILESCc1ccc2oc(C(C)(O)c3ccc(C#N)cc3)cc2c1
InChIInChI=1S/C18H15NO2/c1-12-3-8-16-14(9-12)10-17(21-16)18(2,20)15-6-4-13(11-19)5-7-15/h3-10,20H,1-2H3
InChIKeyIWTNVJUSVXXBQT-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

4-[1-(1-benzofuran-2-yl)-1-hydroxyethyl]benzonitrile
CID 114724519
1-(5-chloro-1-benzofuran-2-yl)-1-(4-methylphenyl)ethanol
CID 114722955
1-(5-chloro-1-benzofuran-2-yl)-1-(3-methylphenyl)ethanol
CID 114722975
1-(4-bromophenyl)-1-(5-chloro-1-benzofuran-2-yl)ethanol
CID 114723015
1-(5-fluoro-1-benzofuran-2-yl)-1-phenylethanol
CID 114722950
1-cyclohexyl-1-(5-methyl-1-benzofuran-2-yl)ethanol
CID 114795009
1-(5-fluoro-1-benzofuran-2-yl)-1-(3-fluoro-4-methylphenyl)ethanol
CID 114724299
3-[1-hydroxy-1-(7-methyl-1-benzofuran-2-yl)ethyl]benzonitrile
CID 114724507
1-(5-methyl-1-benzofuran-2-yl)-1-piperidin-3-ylethanol
CID 114723249
8-methyldibenzofuran-2-carbonitrile
CID 118232593
2-(6-methyl-1-benzofuran-2-yl)propan-2-ol
CID 117122380
2-(5-methyl-1-benzofuran-2-yl)-4-(propan-2-ylamino)butan-2-ol
CID 114735149

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-1-(5-methyl-1-benzofuran-2-yl)ethyl]benzonitrile?
The IUPAC name of 4-[1-hydroxy-1-(5-methyl-1-benzofuran-2-yl)ethyl]benzonitrile (CID 114724520) is 4-[1-hydroxy-1-(5-methyl-1-benzofuran-2-yl)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-hydroxy-1-(5-methyl-1-benzofuran-2-yl)ethyl]benzonitrile?
The canonical SMILES for 4-[1-hydroxy-1-(5-methyl-1-benzofuran-2-yl)ethyl]benzonitrile is Cc1ccc2oc(C(C)(O)c3ccc(C#N)cc3)cc2c1.
What is the InChIKey of 4-[1-hydroxy-1-(5-methyl-1-benzofuran-2-yl)ethyl]benzonitrile?
The InChIKey is IWTNVJUSVXXBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c1-12-3-8-16-14(9-12)10-17(21-16)18(2,20)15-6-4-13(11-19)5-7-15/h3-10,20H,1-2H3.
What are the key properties of 4-[1-hydroxy-1-(5-methyl-1-benzofuran-2-yl)ethyl]benzonitrile?
4-[1-hydroxy-1-(5-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 4-[1-hydroxy-1-(5-methyl-1-benzofuran-2-yl)ethyl]benzonitrile is sourced from PubChem (CID 114724520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).