(4-methylphenyl) 4-(2,2-dicyanoethenyl)benzoate

C18H12N2O2 — CID 59945006

IUPAC(4-methylphenyl) 4-(2,2-dicyanoethenyl)benzoate
SMILESCc1ccc(OC(=O)c2ccc(C=C(C#N)C#N)cc2)cc1
InChIInChI=1S/C18H12N2O2/c1-13-2-8-17(9-3-13)22-18(21)16-6-4-14(5-7-16)10-15(11-19)12-20/h2-10H,1H3
InChIKeyORNFXFQBUCBNJX-UHFFFAOYSA-N
MW288.31 g/mol
LogP3.64
Rot. Bonds3

About (4-methylphenyl) 4-(2,2-dicyanoethenyl)benzoate

(4-methylphenyl) 4-(2,2-dicyanoethenyl)benzoate (PubChem CID 59945006) has the molecular formula C18H12N2O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is (4-methylphenyl) 4-(2,2-dicyanoethenyl)benzoate.

Molecular Properties

Compound Name(4-methylphenyl) 4-(2,2-dicyanoethenyl)benzoate
PubChem CID59945006
Molecular FormulaC18H12N2O2
Molecular Weight288.31 g/mol
Exact Mass288.09
IUPAC Name(4-methylphenyl) 4-(2,2-dicyanoethenyl)benzoate
SMILESCc1ccc(OC(=O)c2ccc(C=C(C#N)C#N)cc2)cc1
InChIInChI=1S/C18H12N2O2/c1-13-2-8-17(9-3-13)22-18(21)16-6-4-14(5-7-16)10-15(11-19)12-20/h2-10H,1H3
InChIKeyORNFXFQBUCBNJX-UHFFFAOYSA-N
XLogP3.64
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 53.64
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

[4-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate
CID 19211057
[4-(2,2-dicyanoethenyl)phenyl] 2-(4-methylphenoxy)acetate
CID 19212704
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
[4-(2,2-dicyanoethenyl)phenyl] 4-methyl-3-nitrobenzoate
CID 19211364
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 1186987
[4-(2,2-dicyanoethenyl)-2-ethoxyphenyl] 4-methylbenzoate
CID 23798572
bis[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] benzene-1,4-dicarboxylate
CID 67930889
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
[4-[(Z)-2-cyano-3-(4-cyanoanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 1187005
[4-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 4637257
[4-(2,2-dicyanoethenyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 102399947

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-(2,2-dicyanoethenyl)benzoate?
The IUPAC name of (4-methylphenyl) 4-(2,2-dicyanoethenyl)benzoate (CID 59945006) is (4-methylphenyl) 4-(2,2-dicyanoethenyl)benzoate.
What is the SMILES notation for (4-methylphenyl) 4-(2,2-dicyanoethenyl)benzoate?
The canonical SMILES for (4-methylphenyl) 4-(2,2-dicyanoethenyl)benzoate is Cc1ccc(OC(=O)c2ccc(C=C(C#N)C#N)cc2)cc1.
What is the InChIKey of (4-methylphenyl) 4-(2,2-dicyanoethenyl)benzoate?
The InChIKey is ORNFXFQBUCBNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O2/c1-13-2-8-17(9-3-13)22-18(21)16-6-4-14(5-7-16)10-15(11-19)12-20/h2-10H,1H3.
What are the key properties of (4-methylphenyl) 4-(2,2-dicyanoethenyl)benzoate?
(4-methylphenyl) 4-(2,2-dicyanoethenyl)benzoate has a molecular weight of 288.31 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-(2,2-dicyanoethenyl)benzoate is sourced from PubChem (CID 59945006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).