(4-ethylphenyl) 3-cyanobenzoate

C16H13NO2 — CID 4814388

IUPAC(4-ethylphenyl) 3-cyanobenzoate
SMILESCCc1ccc(OC(=O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C16H13NO2/c1-2-12-6-8-15(9-7-12)19-16(18)14-5-3-4-13(10-14)11-17/h3-10H,2H2,1H3
InChIKeyLGCFSDFMFMKQBC-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.34
Rot. Bonds3

About (4-ethylphenyl) 3-cyanobenzoate

(4-ethylphenyl) 3-cyanobenzoate (PubChem CID 4814388) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is (4-ethylphenyl) 3-cyanobenzoate.

Molecular Properties

Compound Name(4-ethylphenyl) 3-cyanobenzoate
PubChem CID4814388
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Name(4-ethylphenyl) 3-cyanobenzoate
SMILESCCc1ccc(OC(=O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C16H13NO2/c1-2-12-6-8-15(9-7-12)19-16(18)14-5-3-4-13(10-14)11-17/h3-10H,2H2,1H3
InChIKeyLGCFSDFMFMKQBC-UHFFFAOYSA-N
XLogP3.34
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.34
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-propoxyphenyl) 3-cyanobenzoate
CID 7747650
(4-ethylphenyl) 3-chlorobenzoate
CID 7314075
(2-propoxyphenyl) 3-cyanobenzoate
CID 8697756
(4-cyanophenyl) 3-methoxybenzoate
CID 532539
propyl 3-cyanobenzoate
CID 43389575
(3-acetamidophenyl) 3-cyanobenzoate
CID 8874059
[4-(4-cyanophenyl)phenyl] 3-bromobenzoate
CID 4038236
(1-methylpyrazol-4-yl) 3-cyanobenzoate
CID 86814188
(4-cyanophenyl) 2-(4-ethylphenyl)acetate
CID 175960528
(4-propylphenyl) 3-fluorobenzoate
CID 19175128
N-(3-cyanophenyl)-4-ethylbenzamide
CID 2552285
[(2R)-1-methoxypropan-2-yl] 3-cyanobenzoate
CID 95931923

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) 3-cyanobenzoate?
The IUPAC name of (4-ethylphenyl) 3-cyanobenzoate (CID 4814388) is (4-ethylphenyl) 3-cyanobenzoate.
What is the SMILES notation for (4-ethylphenyl) 3-cyanobenzoate?
The canonical SMILES for (4-ethylphenyl) 3-cyanobenzoate is CCc1ccc(OC(=O)c2cccc(C#N)c2)cc1.
What is the InChIKey of (4-ethylphenyl) 3-cyanobenzoate?
The InChIKey is LGCFSDFMFMKQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-2-12-6-8-15(9-7-12)19-16(18)14-5-3-4-13(10-14)11-17/h3-10H,2H2,1H3.
What are the key properties of (4-ethylphenyl) 3-cyanobenzoate?
(4-ethylphenyl) 3-cyanobenzoate has a molecular weight of 251.28 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) 3-cyanobenzoate is sourced from PubChem (CID 4814388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).