[4-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate

C21H18N2O2 — CID 19211057

IUPAC[4-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)Oc2ccc(C=C(C#N)C#N)cc2)cc1
InChIInChI=1S/C21H18N2O2/c1-21(2,3)18-8-6-17(7-9-18)20(24)25-19-10-4-15(5-11-19)12-16(13-22)14-23/h4-12H,1-3H3
InChIKeyBPCVBCHZZDTAIN-UHFFFAOYSA-N
MW330.39 g/mol
LogP4.63
Rot. Bonds3

About [4-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate

[4-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate (PubChem CID 19211057) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is [4-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[4-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate
PubChem CID19211057
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name[4-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)Oc2ccc(C=C(C#N)C#N)cc2)cc1
InChIInChI=1S/C21H18N2O2/c1-21(2,3)18-8-6-17(7-9-18)20(24)25-19-10-4-15(5-11-19)12-16(13-22)14-23/h4-12H,1-3H3
InChIKeyBPCVBCHZZDTAIN-UHFFFAOYSA-N
XLogP4.63
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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] 4-tert-butylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methylphenyl) 4-(2,2-dicyanoethenyl)benzoate
CID 59945006
[3-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate
CID 4241949
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
bis[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] benzene-1,4-dicarboxylate
CID 67930889
[4-(2,2-dicyanoethenyl)phenyl] 4-methyl-3-nitrobenzoate
CID 19211364
(4-tert-butylphenyl) 4-chlorobenzoate
CID 587391
[4-(2,2-dicyanoethenyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 102399947
phenyl 4-tert-butylbenzoate
CID 733785
[4-(4-methylphenyl)phenyl] 4-tert-butylbenzoate
CID 19171847
(4-tert-butylphenyl) 4-[[[4-(4-tert-butylphenoxy)carbonylphenyl]-dimethylsilyl]oxy-dimethylsilyl]benzoate
CID 124907910
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate
CID 19195068
(4-tert-butylphenyl) 2-cyano-3-phenylprop-2-enoate
CID 730558

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate?
The IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate (CID 19211057) is [4-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate.
What is the SMILES notation for [4-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate?
The canonical SMILES for [4-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)Oc2ccc(C=C(C#N)C#N)cc2)cc1.
What is the InChIKey of [4-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate?
The InChIKey is BPCVBCHZZDTAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-21(2,3)18-8-6-17(7-9-18)20(24)25-19-10-4-15(5-11-19)12-16(13-22)14-23/h4-12H,1-3H3.
What are the key properties of [4-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate?
[4-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate has a molecular weight of 330.39 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate is sourced from PubChem (CID 19211057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).