(4-cyanophenyl) 4-propylbenzoate

C17H15NO2 — CID 590092

IUPAC(4-cyanophenyl) 4-propylbenzoate
SMILESCCCc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H15NO2/c1-2-3-13-4-8-15(9-5-13)17(19)20-16-10-6-14(12-18)7-11-16/h4-11H,2-3H2,1H3
InChIKeyNCTWNVKZQMMLIV-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.73
Rot. Bonds4

About (4-cyanophenyl) 4-propylbenzoate

(4-cyanophenyl) 4-propylbenzoate (PubChem CID 590092) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is (4-cyanophenyl) 4-propylbenzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 4-propylbenzoate
PubChem CID590092
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Name(4-cyanophenyl) 4-propylbenzoate
SMILESCCCc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H15NO2/c1-2-3-13-4-8-15(9-5-13)17(19)20-16-10-6-14(12-18)7-11-16/h4-11H,2-3H2,1H3
InChIKeyNCTWNVKZQMMLIV-UHFFFAOYSA-N
XLogP3.73
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.73
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-cyanophenyl) 4-propylbenzoate?
The IUPAC name of (4-cyanophenyl) 4-propylbenzoate (CID 590092) is (4-cyanophenyl) 4-propylbenzoate.
What is the SMILES notation for (4-cyanophenyl) 4-propylbenzoate?
The canonical SMILES for (4-cyanophenyl) 4-propylbenzoate is CCCc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1.
What is the InChIKey of (4-cyanophenyl) 4-propylbenzoate?
The InChIKey is NCTWNVKZQMMLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c1-2-3-13-4-8-15(9-5-13)17(19)20-16-10-6-14(12-18)7-11-16/h4-11H,2-3H2,1H3.
What are the key properties of (4-cyanophenyl) 4-propylbenzoate?
(4-cyanophenyl) 4-propylbenzoate has a molecular weight of 265.31 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 4-propylbenzoate is sourced from PubChem (CID 590092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).