[4-(2,2-dicyanoethenyl)-2-ethoxyphenyl] 4-methylbenzoate

C20H16N2O3 — CID 23798572

IUPAC[4-(2,2-dicyanoethenyl)-2-ethoxyphenyl] 4-methylbenzoate
SMILESCCOc1cc(C=C(C#N)C#N)ccc1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C20H16N2O3/c1-3-24-19-11-15(10-16(12-21)13-22)6-9-18(19)25-20(23)17-7-4-14(2)5-8-17/h4-11H,3H2,1-2H3
InChIKeyCIDWGPAWWNEXJZ-UHFFFAOYSA-N
MW332.36 g/mol
LogP4.04
Rot. Bonds5

About [4-(2,2-dicyanoethenyl)-2-ethoxyphenyl] 4-methylbenzoate

[4-(2,2-dicyanoethenyl)-2-ethoxyphenyl] 4-methylbenzoate (PubChem CID 23798572) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is [4-(2,2-dicyanoethenyl)-2-ethoxyphenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-(2,2-dicyanoethenyl)-2-ethoxyphenyl] 4-methylbenzoate
PubChem CID23798572
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name[4-(2,2-dicyanoethenyl)-2-ethoxyphenyl] 4-methylbenzoate
SMILESCCOc1cc(C=C(C#N)C#N)ccc1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C20H16N2O3/c1-3-24-19-11-15(10-16(12-21)13-22)6-9-18(19)25-20(23)17-7-4-14(2)5-8-17/h4-11H,3H2,1-2H3
InChIKeyCIDWGPAWWNEXJZ-UHFFFAOYSA-N
XLogP4.04
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-tert-butylbenzoate
CID 1193381
2-[[4-[[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]methoxy]-3-ethoxyphenyl]methylidene]propanedinitrile
CID 50884372
[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-2-ethoxyphenyl] 3,4-dimethoxybenzoate
CID 2792257
(4-methylphenyl) 4-(2,2-dicyanoethenyl)benzoate
CID 59945006
[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzoate
CID 1002001
2-[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 2688413
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954780
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenyl] 4-methylbenzoate
CID 168599678
[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-2-ethoxyphenyl] 3,5-dimethoxybenzoate
CID 4578053
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954721
[2-ethoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4105053
2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide
CID 75895568

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dicyanoethenyl)-2-ethoxyphenyl] 4-methylbenzoate?
The IUPAC name of [4-(2,2-dicyanoethenyl)-2-ethoxyphenyl] 4-methylbenzoate (CID 23798572) is [4-(2,2-dicyanoethenyl)-2-ethoxyphenyl] 4-methylbenzoate.
What is the SMILES notation for [4-(2,2-dicyanoethenyl)-2-ethoxyphenyl] 4-methylbenzoate?
The canonical SMILES for [4-(2,2-dicyanoethenyl)-2-ethoxyphenyl] 4-methylbenzoate is CCOc1cc(C=C(C#N)C#N)ccc1OC(=O)c1ccc(C)cc1.
What is the InChIKey of [4-(2,2-dicyanoethenyl)-2-ethoxyphenyl] 4-methylbenzoate?
The InChIKey is CIDWGPAWWNEXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3/c1-3-24-19-11-15(10-16(12-21)13-22)6-9-18(19)25-20(23)17-7-4-14(2)5-8-17/h4-11H,3H2,1-2H3.
What are the key properties of [4-(2,2-dicyanoethenyl)-2-ethoxyphenyl] 4-methylbenzoate?
[4-(2,2-dicyanoethenyl)-2-ethoxyphenyl] 4-methylbenzoate has a molecular weight of 332.36 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dicyanoethenyl)-2-ethoxyphenyl] 4-methylbenzoate is sourced from PubChem (CID 23798572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).