4-[[2-[(1R)-1-hydroxyethyl]phenoxy]methyl]-2-methoxybenzonitrile

C17H17NO3 — CID 106792150

IUPAC4-[[2-[(1R)-1-hydroxyethyl]phenoxy]methyl]-2-methoxybenzonitrile
SMILESCOc1cc(COc2ccccc2[C@@H](C)O)ccc1C#N
InChIInChI=1S/C17H17NO3/c1-12(19)15-5-3-4-6-16(15)21-11-13-7-8-14(10-18)17(9-13)20-2/h3-9,12,19H,11H2,1-2H3/t12-/m1/s1
InChIKeyAOLUDBQPPMMQDK-GFCCVEGCSA-N
MW283.33 g/mol
LogP3.20
Rot. Bonds5

About 4-[[2-[(1R)-1-hydroxyethyl]phenoxy]methyl]-2-methoxybenzonitrile

4-[[2-[(1R)-1-hydroxyethyl]phenoxy]methyl]-2-methoxybenzonitrile (PubChem CID 106792150) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-[[2-[(1R)-1-hydroxyethyl]phenoxy]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[2-[(1R)-1-hydroxyethyl]phenoxy]methyl]-2-methoxybenzonitrile
PubChem CID106792150
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name4-[[2-[(1R)-1-hydroxyethyl]phenoxy]methyl]-2-methoxybenzonitrile
SMILESCOc1cc(COc2ccccc2[C@@H](C)O)ccc1C#N
InChIInChI=1S/C17H17NO3/c1-12(19)15-5-3-4-6-16(15)21-11-13-7-8-14(10-18)17(9-13)20-2/h3-9,12,19H,11H2,1-2H3/t12-/m1/s1
InChIKeyAOLUDBQPPMMQDK-GFCCVEGCSA-N
XLogP3.20
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-[2-[(3,4-dimethoxyphenyl)methoxy]phenyl]ethanol
CID 63364724
4-[[2-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzonitrile
CID 106788619
(1R)-1-[2-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]ethanol
CID 63364819
(1S)-1-[2-[(4-methoxyphenyl)methoxy]phenyl]ethanol
CID 78931365
1-[2-[(4-methoxyphenyl)methoxy]phenyl]ethanol
CID 43504002
4-[(2,3-dichlorophenoxy)methyl]-2-methoxybenzonitrile
CID 106788545
2-[(4-cyano-3-methoxyphenyl)methoxy]-6-fluorobenzonitrile
CID 106788587
(1S)-1-[2-[(3,4-difluorophenyl)methoxy]phenyl]ethanol
CID 82918200
4-(butan-2-yloxymethyl)-2-methoxybenzonitrile
CID 106788590
2-methoxy-4-(phenylmethoxymethyl)benzonitrile
CID 106788482
1-[2-[(4-methylphenyl)methoxy]phenyl]ethanol
CID 43504033
2-methoxy-4-[(2,4,5-trichlorophenoxy)methyl]benzonitrile
CID 106788537

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1R)-1-hydroxyethyl]phenoxy]methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[[2-[(1R)-1-hydroxyethyl]phenoxy]methyl]-2-methoxybenzonitrile (CID 106792150) is 4-[[2-[(1R)-1-hydroxyethyl]phenoxy]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[[2-[(1R)-1-hydroxyethyl]phenoxy]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[[2-[(1R)-1-hydroxyethyl]phenoxy]methyl]-2-methoxybenzonitrile is COc1cc(COc2ccccc2[C@@H](C)O)ccc1C#N.
What is the InChIKey of 4-[[2-[(1R)-1-hydroxyethyl]phenoxy]methyl]-2-methoxybenzonitrile?
The InChIKey is AOLUDBQPPMMQDK-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H17NO3/c1-12(19)15-5-3-4-6-16(15)21-11-13-7-8-14(10-18)17(9-13)20-2/h3-9,12,19H,11H2,1-2H3/t12-/m1/s1.
What are the key properties of 4-[[2-[(1R)-1-hydroxyethyl]phenoxy]methyl]-2-methoxybenzonitrile?
4-[[2-[(1R)-1-hydroxyethyl]phenoxy]methyl]-2-methoxybenzonitrile has a molecular weight of 283.33 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1R)-1-hydroxyethyl]phenoxy]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106792150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).