2-[1-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)ethylidene]propanedinitrile

C20H18N2O — CID 154138757

IUPAC2-[1-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)ethylidene]propanedinitrile
SMILESCOc1ccc(CC(=C(C#N)C#N)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C20H18N2O/c1-14-4-7-17(10-15(14)2)20(18(12-21)13-22)11-16-5-8-19(23-3)9-6-16/h4-10H,11H2,1-3H3
InChIKeyCNJOWVKJVVDRQR-UHFFFAOYSA-N
MW302.38 g/mol
LogP4.36
Rot. Bonds4

About 2-[1-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)ethylidene]propanedinitrile

2-[1-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)ethylidene]propanedinitrile (PubChem CID 154138757) has the molecular formula C20H18N2O and a molecular weight of 302.38 g/mol. Its IUPAC name is 2-[1-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)ethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)ethylidene]propanedinitrile
PubChem CID154138757
Molecular FormulaC20H18N2O
Molecular Weight302.38 g/mol
Exact Mass302.14
IUPAC Name2-[1-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)ethylidene]propanedinitrile
SMILESCOc1ccc(CC(=C(C#N)C#N)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C20H18N2O/c1-14-4-7-17(10-15(14)2)20(18(12-21)13-22)11-16-5-8-19(23-3)9-6-16/h4-10H,11H2,1-3H3
InChIKeyCNJOWVKJVVDRQR-UHFFFAOYSA-N
XLogP4.36
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-methoxyphenyl)propylidene]propanedinitrile
CID 82309101
(E)-3-(4,5-dimethoxy-2-methylphenyl)-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile
CID 143448201
(NE)-N-[1,2-bis(4-methoxyphenyl)ethylidene]hydroxylamine
CID 5402606
N-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-2-(4-methoxyphenyl)acetamide
CID 108549926
(3,4-dimethylphenyl)-[4-(4-methoxyphenoxy)-3-methylphenyl]methanone
CID 59022177
1-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)ethanone
CID 641829
4-[[4-(4-methoxyphenoxy)phenyl]methyl]-1,2-dimethylbenzene
CID 58598667
(3,4-dimethylphenyl)-(4-methoxy-3-methylphenyl)methanone;(4-methoxyphenyl)-(4-methylphenyl)methanone
CID 162090190
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563668
(3E)-2,5-bis(4-methoxyphenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile
CID 102136285
1-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43218862
(3,4-dimethylphenyl) 4-methoxybenzoate
CID 4928836

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)ethylidene]propanedinitrile?
The IUPAC name of 2-[1-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)ethylidene]propanedinitrile (CID 154138757) is 2-[1-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)ethylidene]propanedinitrile.
What is the SMILES notation for 2-[1-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)ethylidene]propanedinitrile?
The canonical SMILES for 2-[1-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)ethylidene]propanedinitrile is COc1ccc(CC(=C(C#N)C#N)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of 2-[1-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)ethylidene]propanedinitrile?
The InChIKey is CNJOWVKJVVDRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O/c1-14-4-7-17(10-15(14)2)20(18(12-21)13-22)11-16-5-8-19(23-3)9-6-16/h4-10H,11H2,1-3H3.
What are the key properties of 2-[1-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)ethylidene]propanedinitrile?
2-[1-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)ethylidene]propanedinitrile has a molecular weight of 302.38 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)ethylidene]propanedinitrile is sourced from PubChem (CID 154138757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).