4-[2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]benzonitrile

C18H19NO2 — CID 115481604

IUPAC4-[2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]benzonitrile
SMILESCOc1ccc(CCC(C)(O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H19NO2/c1-18(20,16-7-3-15(13-19)4-8-16)12-11-14-5-9-17(21-2)10-6-14/h3-10,20H,11-12H2,1-2H3
InChIKeyXFLQEXCBPSKDPA-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.41
Rot. Bonds5

About 4-[2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]benzonitrile

4-[2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]benzonitrile (PubChem CID 115481604) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-[2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]benzonitrile
PubChem CID115481604
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name4-[2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]benzonitrile
SMILESCOc1ccc(CCC(C)(O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H19NO2/c1-18(20,16-7-3-15(13-19)4-8-16)12-11-14-5-9-17(21-2)10-6-14/h3-10,20H,11-12H2,1-2H3
InChIKeyXFLQEXCBPSKDPA-UHFFFAOYSA-N
XLogP3.41
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-hydroxy-4-phenylbutan-2-yl)benzonitrile
CID 115481593
4-(2-hydroxy-4-thiophen-3-ylbutan-2-yl)benzonitrile
CID 113318966
4-methoxy(13C)benzonitrile
CID 175991125
1-methoxy-4-[1,1,3-tris(4-methoxyphenyl)propyl]benzene
CID 22900338
4-(4-cyanophenyl)-2-hydroxy-2-methylbutanoic acid
CID 126728507
6-(4-cyanophenyl)-6-hydroxy-6-(4-methoxyphenyl)-2-methyl-2-[4-(2-methylpropyl)phenyl]hexanoic acid
CID 175293061
2-(4-methoxyphenyl)-6,6-dimethylheptan-2-ol
CID 114209720
2-(4-methoxyphenyl)butan-2-ol
CID 10307904
4-cyano-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 23508555
1-[(4-cyanophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111171391
4-(tert-butylamino)-2-(4-methoxyphenyl)butan-2-ol
CID 66002453
(2R)-2,3-bis(4-methoxyphenyl)-2-methylpropanenitrile
CID 129389679

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]benzonitrile?
The IUPAC name of 4-[2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]benzonitrile (CID 115481604) is 4-[2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]benzonitrile is COc1ccc(CCC(C)(O)c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]benzonitrile?
The InChIKey is XFLQEXCBPSKDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-18(20,16-7-3-15(13-19)4-8-16)12-11-14-5-9-17(21-2)10-6-14/h3-10,20H,11-12H2,1-2H3.
What are the key properties of 4-[2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]benzonitrile?
4-[2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]benzonitrile has a molecular weight of 281.36 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]benzonitrile is sourced from PubChem (CID 115481604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).