[4-(2,2-dicyanoethenyl)phenyl] 2-(2-propan-2-ylphenoxy)acetate

C21H18N2O3 — CID 19218392

IUPAC[4-(2,2-dicyanoethenyl)phenyl] 2-(2-propan-2-ylphenoxy)acetate
SMILESCC(C)c1ccccc1OCC(=O)Oc1ccc(C=C(C#N)C#N)cc1
InChIInChI=1S/C21H18N2O3/c1-15(2)19-5-3-4-6-20(19)25-14-21(24)26-18-9-7-16(8-10-18)11-17(12-22)13-23/h3-11,15H,14H2,1-2H3
InChIKeyJWVCLCDQIRLQED-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.22
Rot. Bonds6

About [4-(2,2-dicyanoethenyl)phenyl] 2-(2-propan-2-ylphenoxy)acetate

[4-(2,2-dicyanoethenyl)phenyl] 2-(2-propan-2-ylphenoxy)acetate (PubChem CID 19218392) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is [4-(2,2-dicyanoethenyl)phenyl] 2-(2-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[4-(2,2-dicyanoethenyl)phenyl] 2-(2-propan-2-ylphenoxy)acetate
PubChem CID19218392
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name[4-(2,2-dicyanoethenyl)phenyl] 2-(2-propan-2-ylphenoxy)acetate
SMILESCC(C)c1ccccc1OCC(=O)Oc1ccc(C=C(C#N)C#N)cc1
InChIInChI=1S/C21H18N2O3/c1-15(2)19-5-3-4-6-20(19)25-14-21(24)26-18-9-7-16(8-10-18)11-17(12-22)13-23/h3-11,15H,14H2,1-2H3
InChIKeyJWVCLCDQIRLQED-UHFFFAOYSA-N
XLogP4.22
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.22
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'}

Analyze [4-(2,2-dicyanoethenyl)phenyl] 2-(2-propan-2-ylphenoxy)acetate with MolForge

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Related Compounds

[4-(2,2-dicyanoethenyl)phenyl] 2-(2-methoxyphenoxy)acetate
CID 19217944
[4-(2,2-dicyanoethenyl)phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 19218355
[4-(2,2-dicyanoethenyl)phenyl] 2-(4-methylphenoxy)acetate
CID 19212704
[4-(2,2-dicyanoethenyl)phenyl] 2-(3,5-dimethylphenoxy)acetate
CID 19217544
propan-2-yl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate
CID 17160818
(3,4-dimethylphenyl) 2-(2-propan-2-ylphenoxy)acetate
CID 19179416
[4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 19220048
[4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-propylphenoxy)acetate
CID 19219976
(2-chlorophenyl) 2-(2-propan-2-ylphenoxy)acetate
CID 19179422
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-ethoxyphenoxy)acetate
CID 19217374
2-phenylethyl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate
CID 17143079
(2-cyanophenyl)methyl 2-(2-propan-2-ylphenoxy)acetate
CID 18283031

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] 2-(2-propan-2-ylphenoxy)acetate?
The IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] 2-(2-propan-2-ylphenoxy)acetate (CID 19218392) is [4-(2,2-dicyanoethenyl)phenyl] 2-(2-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [4-(2,2-dicyanoethenyl)phenyl] 2-(2-propan-2-ylphenoxy)acetate?
The canonical SMILES for [4-(2,2-dicyanoethenyl)phenyl] 2-(2-propan-2-ylphenoxy)acetate is CC(C)c1ccccc1OCC(=O)Oc1ccc(C=C(C#N)C#N)cc1.
What is the InChIKey of [4-(2,2-dicyanoethenyl)phenyl] 2-(2-propan-2-ylphenoxy)acetate?
The InChIKey is JWVCLCDQIRLQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-15(2)19-5-3-4-6-20(19)25-14-21(24)26-18-9-7-16(8-10-18)11-17(12-22)13-23/h3-11,15H,14H2,1-2H3.
What are the key properties of [4-(2,2-dicyanoethenyl)phenyl] 2-(2-propan-2-ylphenoxy)acetate?
[4-(2,2-dicyanoethenyl)phenyl] 2-(2-propan-2-ylphenoxy)acetate has a molecular weight of 346.39 g/mol, XLogP of 4.22, 6 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-(2-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 19218392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).