ethyl 4-(3-cyanophenyl)benzoate

C16H13NO2 — CID 71764677

IUPACethyl 4-(3-cyanophenyl)benzoate
SMILESCCOC(=O)c1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C16H13NO2/c1-2-19-16(18)14-8-6-13(7-9-14)15-5-3-4-12(10-15)11-17/h3-10H,2H2,1H3
InChIKeyWETMCUYKVAAILV-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.40
Rot. Bonds3

About ethyl 4-(3-cyanophenyl)benzoate

ethyl 4-(3-cyanophenyl)benzoate (PubChem CID 71764677) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is ethyl 4-(3-cyanophenyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-cyanophenyl)benzoate
PubChem CID71764677
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Nameethyl 4-(3-cyanophenyl)benzoate
SMILESCCOC(=O)c1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C16H13NO2/c1-2-19-16(18)14-8-6-13(7-9-14)15-5-3-4-12(10-15)11-17/h3-10H,2H2,1H3
InChIKeyWETMCUYKVAAILV-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-cyanophenyl)benzoate?
The IUPAC name of ethyl 4-(3-cyanophenyl)benzoate (CID 71764677) is ethyl 4-(3-cyanophenyl)benzoate.
What is the SMILES notation for ethyl 4-(3-cyanophenyl)benzoate?
The canonical SMILES for ethyl 4-(3-cyanophenyl)benzoate is CCOC(=O)c1ccc(-c2cccc(C#N)c2)cc1.
What is the InChIKey of ethyl 4-(3-cyanophenyl)benzoate?
The InChIKey is WETMCUYKVAAILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-2-19-16(18)14-8-6-13(7-9-14)15-5-3-4-12(10-15)11-17/h3-10H,2H2,1H3.
What are the key properties of ethyl 4-(3-cyanophenyl)benzoate?
ethyl 4-(3-cyanophenyl)benzoate has a molecular weight of 251.28 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-cyanophenyl)benzoate is sourced from PubChem (CID 71764677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).