(4-cyanophenyl) 2-(3,4-dimethylphenyl)acetate

C17H15NO2 — CID 4816204

IUPAC(4-cyanophenyl) 2-(3,4-dimethylphenyl)acetate
SMILESCc1ccc(CC(=O)Oc2ccc(C#N)cc2)cc1C
InChIInChI=1S/C17H15NO2/c1-12-3-4-15(9-13(12)2)10-17(19)20-16-7-5-14(11-18)6-8-16/h3-9H,10H2,1-2H3
InChIKeyQSCDMLHDZZUMDK-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.32
Rot. Bonds3

About (4-cyanophenyl) 2-(3,4-dimethylphenyl)acetate

(4-cyanophenyl) 2-(3,4-dimethylphenyl)acetate (PubChem CID 4816204) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is (4-cyanophenyl) 2-(3,4-dimethylphenyl)acetate.

Molecular Properties

Compound Name(4-cyanophenyl) 2-(3,4-dimethylphenyl)acetate
PubChem CID4816204
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Name(4-cyanophenyl) 2-(3,4-dimethylphenyl)acetate
SMILESCc1ccc(CC(=O)Oc2ccc(C#N)cc2)cc1C
InChIInChI=1S/C17H15NO2/c1-12-3-4-15(9-13(12)2)10-17(19)20-16-7-5-14(11-18)6-8-16/h3-9H,10H2,1-2H3
InChIKeyQSCDMLHDZZUMDK-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) 2-(4-ethylphenyl)acetate
CID 175960528
(4-cyano-2-ethoxyphenyl) 2-(3,4-dimethylphenyl)acetate
CID 8799809
(2-chloro-4-cyano-6-methoxyphenyl) 2-(3,4-dimethylphenyl)acetate
CID 8802146
N-(4-cyanophenyl)-2-(3,4-dimethylphenyl)-N-methylacetamide
CID 62982241
(4-cyanophenyl) propanoate
CID 643285
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 2407523
2-(4-cyanophenoxy)-N-(3,4-dimethylphenyl)acetamide
CID 8744068
(4-cyanophenyl) 4-bromobutanoate
CID 532372
1-(3,4-dimethylphenyl)-3-phenoxypropan-2-one
CID 62716544
4-[1-(3,4-dimethylphenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481701
(4-methoxyphenyl) 2-(4-methoxyphenyl)acetate
CID 914131
(4-methylphenyl) 2-(4-acetyloxyphenyl)acetate
CID 167274281

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 2-(3,4-dimethylphenyl)acetate?
The IUPAC name of (4-cyanophenyl) 2-(3,4-dimethylphenyl)acetate (CID 4816204) is (4-cyanophenyl) 2-(3,4-dimethylphenyl)acetate.
What is the SMILES notation for (4-cyanophenyl) 2-(3,4-dimethylphenyl)acetate?
The canonical SMILES for (4-cyanophenyl) 2-(3,4-dimethylphenyl)acetate is Cc1ccc(CC(=O)Oc2ccc(C#N)cc2)cc1C.
What is the InChIKey of (4-cyanophenyl) 2-(3,4-dimethylphenyl)acetate?
The InChIKey is QSCDMLHDZZUMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c1-12-3-4-15(9-13(12)2)10-17(19)20-16-7-5-14(11-18)6-8-16/h3-9H,10H2,1-2H3.
What are the key properties of (4-cyanophenyl) 2-(3,4-dimethylphenyl)acetate?
(4-cyanophenyl) 2-(3,4-dimethylphenyl)acetate has a molecular weight of 265.31 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 2-(3,4-dimethylphenyl)acetate is sourced from PubChem (CID 4816204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).