3-[(5-acetyl-2-methoxyphenyl)methoxy]benzonitrile

C17H15NO3 — CID 4808187

IUPAC3-[(5-acetyl-2-methoxyphenyl)methoxy]benzonitrile
SMILESCOc1ccc(C(C)=O)cc1COc1cccc(C#N)c1
InChIInChI=1S/C17H15NO3/c1-12(19)14-6-7-17(20-2)15(9-14)11-21-16-5-3-4-13(8-16)10-18/h3-9H,11H2,1-2H3
InChIKeyKFZHFJCFQRONHB-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.35
Rot. Bonds5

About 3-[(5-acetyl-2-methoxyphenyl)methoxy]benzonitrile

3-[(5-acetyl-2-methoxyphenyl)methoxy]benzonitrile (PubChem CID 4808187) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[(5-acetyl-2-methoxyphenyl)methoxy]benzonitrile.

Molecular Properties

Compound Name3-[(5-acetyl-2-methoxyphenyl)methoxy]benzonitrile
PubChem CID4808187
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name3-[(5-acetyl-2-methoxyphenyl)methoxy]benzonitrile
SMILESCOc1ccc(C(C)=O)cc1COc1cccc(C#N)c1
InChIInChI=1S/C17H15NO3/c1-12(19)14-6-7-17(20-2)15(9-14)11-21-16-5-3-4-13(8-16)10-18/h3-9H,11H2,1-2H3
InChIKeyKFZHFJCFQRONHB-UHFFFAOYSA-N
XLogP3.35
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-acetyl-2-methoxyphenyl)methyl 3-cyanobenzoate
CID 7454549
3-[(5-amino-2-methoxyphenyl)methoxy]benzonitrile
CID 43247211
1-[3-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]ethanone
CID 55399315
1-[4-methoxy-3-(naphthalen-2-yloxymethyl)phenyl]ethanone
CID 7919546
1-[3-[(3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]ethanone
CID 43414176
4-[(4-acetyl-2-methoxyphenoxy)methyl]-3-fluorobenzonitrile
CID 24696704
3-[(2-fluoro-3-methoxyphenyl)methoxy]benzonitrile
CID 104792137
(4-cyano-2-methoxyphenyl) 2-(5-acetyl-2-methoxyphenyl)acetate
CID 43024517
3-[(3-cyanophenoxy)methyl]-4-fluorobenzoic acid
CID 107451983
1-[4-[(2-methoxy-5-methylphenyl)methoxy]phenyl]ethanone
CID 60661065
(5-acetyl-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 7983612
methyl 2-[2-[(3-cyanophenoxy)methyl]phenyl]acetate
CID 115460593

Frequently Asked Questions

What is the IUPAC name of 3-[(5-acetyl-2-methoxyphenyl)methoxy]benzonitrile?
The IUPAC name of 3-[(5-acetyl-2-methoxyphenyl)methoxy]benzonitrile (CID 4808187) is 3-[(5-acetyl-2-methoxyphenyl)methoxy]benzonitrile.
What is the SMILES notation for 3-[(5-acetyl-2-methoxyphenyl)methoxy]benzonitrile?
The canonical SMILES for 3-[(5-acetyl-2-methoxyphenyl)methoxy]benzonitrile is COc1ccc(C(C)=O)cc1COc1cccc(C#N)c1.
What is the InChIKey of 3-[(5-acetyl-2-methoxyphenyl)methoxy]benzonitrile?
The InChIKey is KFZHFJCFQRONHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-12(19)14-6-7-17(20-2)15(9-14)11-21-16-5-3-4-13(8-16)10-18/h3-9H,11H2,1-2H3.
What are the key properties of 3-[(5-acetyl-2-methoxyphenyl)methoxy]benzonitrile?
3-[(5-acetyl-2-methoxyphenyl)methoxy]benzonitrile has a molecular weight of 281.31 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-acetyl-2-methoxyphenyl)methoxy]benzonitrile is sourced from PubChem (CID 4808187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).