[3-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate

C21H18N2O2 — CID 4241949

IUPAC[3-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)Oc2cccc(C=C(C#N)C#N)c2)cc1
InChIInChI=1S/C21H18N2O2/c1-21(2,3)18-9-7-17(8-10-18)20(24)25-19-6-4-5-15(12-19)11-16(13-22)14-23/h4-12H,1-3H3
InChIKeyCRCKSRUSCRSNIN-UHFFFAOYSA-N
MW330.39 g/mol
LogP4.63
Rot. Bonds3

About [3-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate

[3-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate (PubChem CID 4241949) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is [3-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[3-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate
PubChem CID4241949
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name[3-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)Oc2cccc(C=C(C#N)C#N)c2)cc1
InChIInChI=1S/C21H18N2O2/c1-21(2,3)18-9-7-17(8-10-18)20(24)25-19-6-4-5-15(12-19)11-16(13-22)14-23/h4-12H,1-3H3
InChIKeyCRCKSRUSCRSNIN-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'}

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Related Compounds

[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate
CID 19195068
[4-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate
CID 19211057
(3-cyanophenyl) 4-tert-butylbenzoate
CID 18290142
methyl 3-(4-tert-butylbenzoyl)oxybenzoate
CID 4981580
[3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate
CID 6267434
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-bromobenzoate
CID 19194972
phenyl 4-tert-butylbenzoate
CID 733785
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-fluorobenzoate
CID 39114979
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 19195053
(4-methylphenyl) 4-(2,2-dicyanoethenyl)benzoate
CID 59945006
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 19195002
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-phenylbenzoate
CID 19195097

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate?
The IUPAC name of [3-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate (CID 4241949) is [3-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate.
What is the SMILES notation for [3-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate?
The canonical SMILES for [3-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)Oc2cccc(C=C(C#N)C#N)c2)cc1.
What is the InChIKey of [3-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate?
The InChIKey is CRCKSRUSCRSNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-21(2,3)18-9-7-17(8-10-18)20(24)25-19-6-4-5-15(12-19)11-16(13-22)14-23/h4-12H,1-3H3.
What are the key properties of [3-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate?
[3-(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 [3-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate is sourced from PubChem (CID 4241949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).