(4-cyano-2,6-dimethylphenyl) 4-methylbenzoate

C17H15NO2 — CID 129452062

IUPAC(4-cyano-2,6-dimethylphenyl) 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2c(C)cc(C#N)cc2C)cc1
InChIInChI=1S/C17H15NO2/c1-11-4-6-15(7-5-11)17(19)20-16-12(2)8-14(10-18)9-13(16)3/h4-9H,1-3H3
InChIKeySJFLZDSWKDIYMB-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.70
Rot. Bonds2

About (4-cyano-2,6-dimethylphenyl) 4-methylbenzoate

(4-cyano-2,6-dimethylphenyl) 4-methylbenzoate (PubChem CID 129452062) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is (4-cyano-2,6-dimethylphenyl) 4-methylbenzoate.

Molecular Properties

Compound Name(4-cyano-2,6-dimethylphenyl) 4-methylbenzoate
PubChem CID129452062
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Name(4-cyano-2,6-dimethylphenyl) 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2c(C)cc(C#N)cc2C)cc1
InChIInChI=1S/C17H15NO2/c1-11-4-6-15(7-5-11)17(19)20-16-12(2)8-14(10-18)9-13(16)3/h4-9H,1-3H3
InChIKeySJFLZDSWKDIYMB-UHFFFAOYSA-N
XLogP3.70
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-cyano-2,6-dimethylphenyl) 4-methylbenzoate?
The IUPAC name of (4-cyano-2,6-dimethylphenyl) 4-methylbenzoate (CID 129452062) is (4-cyano-2,6-dimethylphenyl) 4-methylbenzoate.
What is the SMILES notation for (4-cyano-2,6-dimethylphenyl) 4-methylbenzoate?
The canonical SMILES for (4-cyano-2,6-dimethylphenyl) 4-methylbenzoate is Cc1ccc(C(=O)Oc2c(C)cc(C#N)cc2C)cc1.
What is the InChIKey of (4-cyano-2,6-dimethylphenyl) 4-methylbenzoate?
The InChIKey is SJFLZDSWKDIYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c1-11-4-6-15(7-5-11)17(19)20-16-12(2)8-14(10-18)9-13(16)3/h4-9H,1-3H3.
What are the key properties of (4-cyano-2,6-dimethylphenyl) 4-methylbenzoate?
(4-cyano-2,6-dimethylphenyl) 4-methylbenzoate has a molecular weight of 265.31 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2,6-dimethylphenyl) 4-methylbenzoate is sourced from PubChem (CID 129452062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).