2-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile

C18H17NO4 — CID 174712618

IUPAC2-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1cccc(C(=O)C(C#N)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C18H17NO4/c1-21-14-6-4-5-13(9-14)18(20)15(11-19)12-7-8-16(22-2)17(10-12)23-3/h4-10,15H,1-3H3
InChIKeyJZZMUCFEYURTQR-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.20
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile

2-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile (PubChem CID 174712618) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile
PubChem CID174712618
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name2-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1cccc(C(=O)C(C#N)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C18H17NO4/c1-21-14-6-4-5-13(9-14)18(20)15(11-19)12-7-8-16(22-2)17(10-12)23-3/h4-10,15H,1-3H3
InChIKeyJZZMUCFEYURTQR-UHFFFAOYSA-N
XLogP3.20
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-chlorophenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile
CID 43156780
2-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 57409743
2-(3-methoxyphenyl)-4-methyl-3-oxopentanenitrile
CID 61262930
2-(3-methoxybenzoyl)butanenitrile
CID 15416394
(2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 6928256
3-cyclopentyl-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile
CID 43334430
3-(2,5-dimethoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 60975493
3-(5-chlorofuran-2-yl)-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile
CID 106687432
3-(2,3-dimethylphenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 61264032
2-(3-methoxyphenyl)-4,4-dimethyl-3-oxopentanenitrile
CID 61262926
3-(4-methoxy-3-phenylmethoxyphenyl)-3-oxo-2-(3,4,5-trimethoxyphenyl)propanenitrile
CID 141184872
N-[(R)-cyano-(4-fluorophenyl)methyl]-3-methoxybenzamide
CID 9246130

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile (CID 174712618) is 2-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile is COc1cccc(C(=O)C(C#N)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile?
The InChIKey is JZZMUCFEYURTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-21-14-6-4-5-13(9-14)18(20)15(11-19)12-7-8-16(22-2)17(10-12)23-3/h4-10,15H,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile?
2-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile has a molecular weight of 311.34 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 174712618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).