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

C18H17NO3 — CID 57409743

IUPAC2-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
SMILESCOc1ccc(C(C#N)C(=O)c2ccccc2C)cc1OC
InChIInChI=1S/C18H17NO3/c1-12-6-4-5-7-14(12)18(20)15(11-19)13-8-9-16(21-2)17(10-13)22-3/h4-10,15H,1-3H3
InChIKeyYHFZURALZYOZIU-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.50
Rot. Bonds5

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

2-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-3-oxopropanenitrile (PubChem CID 57409743) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
PubChem CID57409743
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name2-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
SMILESCOc1ccc(C(C#N)C(=O)c2ccccc2C)cc1OC
InChIInChI=1S/C18H17NO3/c1-12-6-4-5-7-14(12)18(20)15(11-19)13-8-9-16(21-2)17(10-13)22-3/h4-10,15H,1-3H3
InChIKeyYHFZURALZYOZIU-UHFFFAOYSA-N
XLogP3.50
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile
CID 174712618
2-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 61496396
2-(3,4-dimethylphenyl)-3-(2-iodophenyl)-3-oxopropanenitrile
CID 62903500
3-(2,3-dimethylphenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 61264032
3-(2,5-dimethoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 60975493
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzamide
CID 2894493
3-(5-chlorofuran-2-yl)-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile
CID 106687432
3-(5-chloro-2-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 43333812
methyl 2-cyano-2-(4-methoxy-3-methylphenyl)acetate
CID 82114134
2-(4-methoxy-3-methylphenyl)-4-methyl-3-oxopentanenitrile
CID 82115822
3-cyclopentyl-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile
CID 43334430
3-(2,3-dimethylphenyl)-3-oxo-2-phenylpropanenitrile
CID 43333825

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-3-oxopropanenitrile (CID 57409743) is 2-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-3-oxopropanenitrile is COc1ccc(C(C#N)C(=O)c2ccccc2C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-3-oxopropanenitrile?
The InChIKey is YHFZURALZYOZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-12-6-4-5-7-14(12)18(20)15(11-19)13-8-9-16(21-2)17(10-13)22-3/h4-10,15H,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-3-oxopropanenitrile?
2-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-3-oxopropanenitrile has a molecular weight of 295.34 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 57409743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).