ethyl 4-(5-cyano-2-methylphenyl)benzoate

C17H15NO2 — CID 59822376

IUPACethyl 4-(5-cyano-2-methylphenyl)benzoate
SMILESCCOC(=O)c1ccc(-c2cc(C#N)ccc2C)cc1
InChIInChI=1S/C17H15NO2/c1-3-20-17(19)15-8-6-14(7-9-15)16-10-13(11-18)5-4-12(16)2/h4-10H,3H2,1-2H3
InChIKeyXOLOEMKXEFQWFR-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.71
Rot. Bonds3

About ethyl 4-(5-cyano-2-methylphenyl)benzoate

ethyl 4-(5-cyano-2-methylphenyl)benzoate (PubChem CID 59822376) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is ethyl 4-(5-cyano-2-methylphenyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(5-cyano-2-methylphenyl)benzoate
PubChem CID59822376
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Nameethyl 4-(5-cyano-2-methylphenyl)benzoate
SMILESCCOC(=O)c1ccc(-c2cc(C#N)ccc2C)cc1
InChIInChI=1S/C17H15NO2/c1-3-20-17(19)15-8-6-14(7-9-15)16-10-13(11-18)5-4-12(16)2/h4-10H,3H2,1-2H3
InChIKeyXOLOEMKXEFQWFR-UHFFFAOYSA-N
XLogP3.71
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 4-[(3-cyanophenyl)carbamoylamino]benzoate
CID 46859859
3-(4-hydroxy-3-methylphenyl)-4-methylbenzonitrile
CID 134423454
ethyl 4-(3-cyanoprop-1-ynyl)benzoate
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ethane;ethyl 4-methylbenzoate
CID 142095143

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-cyano-2-methylphenyl)benzoate?
The IUPAC name of ethyl 4-(5-cyano-2-methylphenyl)benzoate (CID 59822376) is ethyl 4-(5-cyano-2-methylphenyl)benzoate.
What is the SMILES notation for ethyl 4-(5-cyano-2-methylphenyl)benzoate?
The canonical SMILES for ethyl 4-(5-cyano-2-methylphenyl)benzoate is CCOC(=O)c1ccc(-c2cc(C#N)ccc2C)cc1.
What is the InChIKey of ethyl 4-(5-cyano-2-methylphenyl)benzoate?
The InChIKey is XOLOEMKXEFQWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c1-3-20-17(19)15-8-6-14(7-9-15)16-10-13(11-18)5-4-12(16)2/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 4-(5-cyano-2-methylphenyl)benzoate?
ethyl 4-(5-cyano-2-methylphenyl)benzoate has a molecular weight of 265.31 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-cyano-2-methylphenyl)benzoate is sourced from PubChem (CID 59822376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).