4-[2-(2,5-dimethoxyphenyl)-2-oxoethoxy]benzonitrile

C17H15NO4 — CID 7627302

IUPAC4-[2-(2,5-dimethoxyphenyl)-2-oxoethoxy]benzonitrile
SMILESCOc1ccc(OC)c(C(=O)COc2ccc(C#N)cc2)c1
InChIInChI=1S/C17H15NO4/c1-20-14-7-8-17(21-2)15(9-14)16(19)11-22-13-5-3-12(10-18)4-6-13/h3-9H,11H2,1-2H3
InChIKeyBNPQIVNAFMIPLC-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.84
Rot. Bonds6

About 4-[2-(2,5-dimethoxyphenyl)-2-oxoethoxy]benzonitrile

4-[2-(2,5-dimethoxyphenyl)-2-oxoethoxy]benzonitrile (PubChem CID 7627302) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-[2-(2,5-dimethoxyphenyl)-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(2,5-dimethoxyphenyl)-2-oxoethoxy]benzonitrile
PubChem CID7627302
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name4-[2-(2,5-dimethoxyphenyl)-2-oxoethoxy]benzonitrile
SMILESCOc1ccc(OC)c(C(=O)COc2ccc(C#N)cc2)c1
InChIInChI=1S/C17H15NO4/c1-20-14-7-8-17(21-2)15(9-14)16(19)11-22-13-5-3-12(10-18)4-6-13/h3-9H,11H2,1-2H3
InChIKeyBNPQIVNAFMIPLC-UHFFFAOYSA-N
XLogP2.84
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[2-(2,5-dimethoxyphenyl)-2-oxoethoxy]phenyl]benzonitrile
CID 7627777
2-(4-cyanophenoxy)-N-[(Z)-1-(2,5-dimethoxyphenyl)ethylideneamino]acetamide
CID 9316623
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-cyanobenzoate
CID 7488457
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] carbamate
CID 119090108
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9318517
4-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethoxy]benzonitrile
CID 7818595
5-chloro-1-(2,5-dimethoxyphenyl)pentan-1-one
CID 18931430
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 30784737
2-(4-cyanophenoxy)-N-[(Z)-1-(2,4-dimethoxyphenyl)ethylideneamino]acetamide
CID 9316574
4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzonitrile
CID 38900024
3-amino-1-(2,5-dimethoxyphenyl)propan-1-one
CID 10149089
(4-acetyl-2-methoxyphenyl) 2-(4-cyanophenoxy)acetate
CID 8868983

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dimethoxyphenyl)-2-oxoethoxy]benzonitrile?
The IUPAC name of 4-[2-(2,5-dimethoxyphenyl)-2-oxoethoxy]benzonitrile (CID 7627302) is 4-[2-(2,5-dimethoxyphenyl)-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(2,5-dimethoxyphenyl)-2-oxoethoxy]benzonitrile?
The canonical SMILES for 4-[2-(2,5-dimethoxyphenyl)-2-oxoethoxy]benzonitrile is COc1ccc(OC)c(C(=O)COc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[2-(2,5-dimethoxyphenyl)-2-oxoethoxy]benzonitrile?
The InChIKey is BNPQIVNAFMIPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-20-14-7-8-17(21-2)15(9-14)16(19)11-22-13-5-3-12(10-18)4-6-13/h3-9H,11H2,1-2H3.
What are the key properties of 4-[2-(2,5-dimethoxyphenyl)-2-oxoethoxy]benzonitrile?
4-[2-(2,5-dimethoxyphenyl)-2-oxoethoxy]benzonitrile has a molecular weight of 297.31 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dimethoxyphenyl)-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 7627302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).