methyl 4-(4-cyanophenyl)benzoate

C15H11NO2 — CID 2764426

IUPACmethyl 4-(4-cyanophenyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C15H11NO2/c1-18-15(17)14-8-6-13(7-9-14)12-4-2-11(10-16)3-5-12/h2-9H,1H3
InChIKeyFIYLQUDLOIWNDL-UHFFFAOYSA-N
MW237.26 g/mol
LogP3.01
Rot. Bonds2

About methyl 4-(4-cyanophenyl)benzoate

methyl 4-(4-cyanophenyl)benzoate (PubChem CID 2764426) has the molecular formula C15H11NO2 and a molecular weight of 237.26 g/mol. Its IUPAC name is methyl 4-(4-cyanophenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-cyanophenyl)benzoate
PubChem CID2764426
Molecular FormulaC15H11NO2
Molecular Weight237.26 g/mol
Exact Mass237.08
IUPAC Namemethyl 4-(4-cyanophenyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C15H11NO2/c1-18-15(17)14-8-6-13(7-9-14)12-4-2-11(10-16)3-5-12/h2-9H,1H3
InChIKeyFIYLQUDLOIWNDL-UHFFFAOYSA-N
XLogP3.01
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-cyanophenyl)benzoate?
The IUPAC name of methyl 4-(4-cyanophenyl)benzoate (CID 2764426) is methyl 4-(4-cyanophenyl)benzoate.
What is the SMILES notation for methyl 4-(4-cyanophenyl)benzoate?
The canonical SMILES for methyl 4-(4-cyanophenyl)benzoate is COC(=O)c1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of methyl 4-(4-cyanophenyl)benzoate?
The InChIKey is FIYLQUDLOIWNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2/c1-18-15(17)14-8-6-13(7-9-14)12-4-2-11(10-16)3-5-12/h2-9H,1H3.
What are the key properties of methyl 4-(4-cyanophenyl)benzoate?
methyl 4-(4-cyanophenyl)benzoate has a molecular weight of 237.26 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-cyanophenyl)benzoate is sourced from PubChem (CID 2764426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).