4-hydroxy-2-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]butanenitrile

C19H21NO3 — CID 22356985

IUPAC4-hydroxy-2-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]butanenitrile
SMILESCOc1cccc(CC(C#N)(CCO)c2ccccc2OC)c1
InChIInChI=1S/C19H21NO3/c1-22-16-7-5-6-15(12-16)13-19(14-20,10-11-21)17-8-3-4-9-18(17)23-2/h3-9,12,21H,10-11,13H2,1-2H3
InChIKeyLEQWJMGGXVTIGU-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.09
Rot. Bonds7

About 4-hydroxy-2-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]butanenitrile

4-hydroxy-2-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]butanenitrile (PubChem CID 22356985) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-hydroxy-2-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]butanenitrile.

Molecular Properties

Compound Name4-hydroxy-2-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]butanenitrile
PubChem CID22356985
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name4-hydroxy-2-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]butanenitrile
SMILESCOc1cccc(CC(C#N)(CCO)c2ccccc2OC)c1
InChIInChI=1S/C19H21NO3/c1-22-16-7-5-6-15(12-16)13-19(14-20,10-11-21)17-8-3-4-9-18(17)23-2/h3-9,12,21H,10-11,13H2,1-2H3
InChIKeyLEQWJMGGXVTIGU-UHFFFAOYSA-N
XLogP3.09
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]butanenitrile
CID 67801126
2-[(3-methoxyphenyl)methyl]-2-methylbutanenitrile
CID 65378065
3-hydroxy-3-(2-methoxyphenyl)butanenitrile
CID 79117864
(3-methoxyphenyl)(113C)methanol
CID 11593446
1-(3-methoxyphenyl)-2-methylpent-4-yn-2-ol
CID 139767341
2-[(3-methoxyphenyl)methyl]-2-methylbut-3-en-1-ol
CID 102641849
2-[(3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile
CID 115129500
2-[(3-methoxyphenyl)methyl-propylamino]ethanol
CID 60692004
[3-(2-methoxyphenoxy)phenyl]methanol
CID 69315022
2-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4-phenylbutanenitrile
CID 13316584
2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pentanenitrile
CID 14699393
N-(2-cyanopropan-2-yl)-2-(3-methoxyphenyl)acetamide
CID 54904477

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]butanenitrile?
The IUPAC name of 4-hydroxy-2-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]butanenitrile (CID 22356985) is 4-hydroxy-2-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]butanenitrile.
What is the SMILES notation for 4-hydroxy-2-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]butanenitrile?
The canonical SMILES for 4-hydroxy-2-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]butanenitrile is COc1cccc(CC(C#N)(CCO)c2ccccc2OC)c1.
What is the InChIKey of 4-hydroxy-2-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]butanenitrile?
The InChIKey is LEQWJMGGXVTIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-22-16-7-5-6-15(12-16)13-19(14-20,10-11-21)17-8-3-4-9-18(17)23-2/h3-9,12,21H,10-11,13H2,1-2H3.
What are the key properties of 4-hydroxy-2-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]butanenitrile?
4-hydroxy-2-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]butanenitrile has a molecular weight of 311.38 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]butanenitrile is sourced from PubChem (CID 22356985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).