(4-ethenylphenyl) 4-(4-cyanophenyl)benzoate

C22H15NO2 — CID 134412865

IUPAC(4-ethenylphenyl) 4-(4-cyanophenyl)benzoate
SMILESC=Cc1ccc(OC(=O)c2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C22H15NO2/c1-2-16-5-13-21(14-6-16)25-22(24)20-11-9-19(10-12-20)18-7-3-17(15-23)4-8-18/h2-14H,1H2
InChIKeyNOTXPGYCERBJPM-UHFFFAOYSA-N
MW325.37 g/mol
LogP5.09
Rot. Bonds4

About (4-ethenylphenyl) 4-(4-cyanophenyl)benzoate

(4-ethenylphenyl) 4-(4-cyanophenyl)benzoate (PubChem CID 134412865) has the molecular formula C22H15NO2 and a molecular weight of 325.37 g/mol. Its IUPAC name is (4-ethenylphenyl) 4-(4-cyanophenyl)benzoate.

Molecular Properties

Compound Name(4-ethenylphenyl) 4-(4-cyanophenyl)benzoate
PubChem CID134412865
Molecular FormulaC22H15NO2
Molecular Weight325.37 g/mol
Exact Mass325.11
IUPAC Name(4-ethenylphenyl) 4-(4-cyanophenyl)benzoate
SMILESC=Cc1ccc(OC(=O)c2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C22H15NO2/c1-2-16-5-13-21(14-6-16)25-22(24)20-11-9-19(10-12-20)18-7-3-17(15-23)4-8-18/h2-14H,1H2
InChIKeyNOTXPGYCERBJPM-UHFFFAOYSA-N
XLogP5.09
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.37
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate
CID 162222921
[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502
(4-cyanophenyl) 4-(2-oxobut-3-enoxy)benzoate
CID 90898711
[4-(2-oxobut-3-enoxy)phenyl] 4-cyanobenzoate
CID 121338826
(4-bromophenyl) 4-ethenylbenzoate
CID 102322748
(4-carbamoylphenyl) 4-cyanobenzoate
CID 8803287
(4-cyanophenyl) 4-bromobenzoate
CID 7741401
(4-bromophenyl) 4-cyanobenzoate
CID 2667092
[4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate
CID 101015731
[4-(4-cyanophenyl)phenyl] 4-propylbenzoate
CID 46864020
[4-(4-cyanophenyl)phenyl] naphthalene-2-carboxylate
CID 3930528
[4-(4-cyanophenyl)phenyl] 3,5-difluorobenzoate
CID 3949766

Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl) 4-(4-cyanophenyl)benzoate?
The IUPAC name of (4-ethenylphenyl) 4-(4-cyanophenyl)benzoate (CID 134412865) is (4-ethenylphenyl) 4-(4-cyanophenyl)benzoate.
What is the SMILES notation for (4-ethenylphenyl) 4-(4-cyanophenyl)benzoate?
The canonical SMILES for (4-ethenylphenyl) 4-(4-cyanophenyl)benzoate is C=Cc1ccc(OC(=O)c2ccc(-c3ccc(C#N)cc3)cc2)cc1.
What is the InChIKey of (4-ethenylphenyl) 4-(4-cyanophenyl)benzoate?
The InChIKey is NOTXPGYCERBJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO2/c1-2-16-5-13-21(14-6-16)25-22(24)20-11-9-19(10-12-20)18-7-3-17(15-23)4-8-18/h2-14H,1H2.
What are the key properties of (4-ethenylphenyl) 4-(4-cyanophenyl)benzoate?
(4-ethenylphenyl) 4-(4-cyanophenyl)benzoate has a molecular weight of 325.37 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl) 4-(4-cyanophenyl)benzoate is sourced from PubChem (CID 134412865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).