[4-(2,2-dicyanoethenyl)phenyl] 2-(3,5-dimethylphenoxy)acetate

C20H16N2O3 — CID 19217544

IUPAC[4-(2,2-dicyanoethenyl)phenyl] 2-(3,5-dimethylphenoxy)acetate
SMILESCc1cc(C)cc(OCC(=O)Oc2ccc(C=C(C#N)C#N)cc2)c1
InChIInChI=1S/C20H16N2O3/c1-14-7-15(2)9-19(8-14)24-13-20(23)25-18-5-3-16(4-6-18)10-17(11-21)12-22/h3-10H,13H2,1-2H3
InChIKeyQUMVEORHIQULLW-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.72
Rot. Bonds5

About [4-(2,2-dicyanoethenyl)phenyl] 2-(3,5-dimethylphenoxy)acetate

[4-(2,2-dicyanoethenyl)phenyl] 2-(3,5-dimethylphenoxy)acetate (PubChem CID 19217544) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is [4-(2,2-dicyanoethenyl)phenyl] 2-(3,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[4-(2,2-dicyanoethenyl)phenyl] 2-(3,5-dimethylphenoxy)acetate
PubChem CID19217544
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name[4-(2,2-dicyanoethenyl)phenyl] 2-(3,5-dimethylphenoxy)acetate
SMILESCc1cc(C)cc(OCC(=O)Oc2ccc(C=C(C#N)C#N)cc2)c1
InChIInChI=1S/C20H16N2O3/c1-14-7-15(2)9-19(8-14)24-13-20(23)25-18-5-3-16(4-6-18)10-17(11-21)12-22/h3-10H,13H2,1-2H3
InChIKeyQUMVEORHIQULLW-UHFFFAOYSA-N
XLogP3.72
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 ≤ 53.72
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-(2,2-dicyanoethenyl)phenyl] 2-(4-methylphenoxy)acetate
CID 19212704
[4-(2,2-dicyanoethenyl)phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 19218355
[4-(2,2-dicyanoethenyl)phenyl] 2-(2-methoxyphenoxy)acetate
CID 19217944
[4-(2,2-dicyanoethenyl)phenyl] 2-(2-propan-2-ylphenoxy)acetate
CID 19218392
[4-(2,2-dicyanoethenyl)phenyl] 4-(2,5-dimethylphenoxy)butanoate
CID 19218965
[4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 19220048
4-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoic acid
CID 54854887
[4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-propylphenoxy)acetate
CID 19219976
(4-methylphenyl) 4-(2,2-dicyanoethenyl)benzoate
CID 59945006
(3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate
CID 19167596
(3,5-dimethoxyphenyl) 2-(3,5-dimethylphenoxy)acetate
CID 8753296
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate
CID 19217472

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] 2-(3,5-dimethylphenoxy)acetate?
The IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] 2-(3,5-dimethylphenoxy)acetate (CID 19217544) is [4-(2,2-dicyanoethenyl)phenyl] 2-(3,5-dimethylphenoxy)acetate.
What is the SMILES notation for [4-(2,2-dicyanoethenyl)phenyl] 2-(3,5-dimethylphenoxy)acetate?
The canonical SMILES for [4-(2,2-dicyanoethenyl)phenyl] 2-(3,5-dimethylphenoxy)acetate is Cc1cc(C)cc(OCC(=O)Oc2ccc(C=C(C#N)C#N)cc2)c1.
What is the InChIKey of [4-(2,2-dicyanoethenyl)phenyl] 2-(3,5-dimethylphenoxy)acetate?
The InChIKey is QUMVEORHIQULLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3/c1-14-7-15(2)9-19(8-14)24-13-20(23)25-18-5-3-16(4-6-18)10-17(11-21)12-22/h3-10H,13H2,1-2H3.
What are the key properties of [4-(2,2-dicyanoethenyl)phenyl] 2-(3,5-dimethylphenoxy)acetate?
[4-(2,2-dicyanoethenyl)phenyl] 2-(3,5-dimethylphenoxy)acetate has a molecular weight of 332.36 g/mol, XLogP of 3.72, 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)phenyl] 2-(3,5-dimethylphenoxy)acetate is sourced from PubChem (CID 19217544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).