(4-cyano-2-ethoxyphenyl) 2-(3,4-dimethylphenyl)acetate

C19H19NO3 — CID 8799809

IUPAC(4-cyano-2-ethoxyphenyl) 2-(3,4-dimethylphenyl)acetate
SMILESCCOc1cc(C#N)ccc1OC(=O)Cc1ccc(C)c(C)c1
InChIInChI=1S/C19H19NO3/c1-4-22-18-10-16(12-20)7-8-17(18)23-19(21)11-15-6-5-13(2)14(3)9-15/h5-10H,4,11H2,1-3H3
InChIKeyAZPUKVUWUCHDCO-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.72
Rot. Bonds5

About (4-cyano-2-ethoxyphenyl) 2-(3,4-dimethylphenyl)acetate

(4-cyano-2-ethoxyphenyl) 2-(3,4-dimethylphenyl)acetate (PubChem CID 8799809) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is (4-cyano-2-ethoxyphenyl) 2-(3,4-dimethylphenyl)acetate.

Molecular Properties

Compound Name(4-cyano-2-ethoxyphenyl) 2-(3,4-dimethylphenyl)acetate
PubChem CID8799809
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name(4-cyano-2-ethoxyphenyl) 2-(3,4-dimethylphenyl)acetate
SMILESCCOc1cc(C#N)ccc1OC(=O)Cc1ccc(C)c(C)c1
InChIInChI=1S/C19H19NO3/c1-4-22-18-10-16(12-20)7-8-17(18)23-19(21)11-15-6-5-13(2)14(3)9-15/h5-10H,4,11H2,1-3H3
InChIKeyAZPUKVUWUCHDCO-UHFFFAOYSA-N
XLogP3.72
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-2-ethoxyphenyl) 2-(4-chlorophenyl)acetate
CID 8799991
(4-cyano-2-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate
CID 8800017
(4-cyanophenyl) 2-(3,4-dimethylphenyl)acetate
CID 4816204
(4-cyano-2-ethoxyphenyl) 2-(2,6-dichlorophenyl)acetate
CID 8800013
(4-cyano-2-ethoxyphenyl) 3-(4-methoxyphenyl)propanoate
CID 8799792
(2-chloro-4-cyano-6-methoxyphenyl) 2-(3,4-dimethylphenyl)acetate
CID 8802146
(4-cyano-2-ethoxyphenyl) 5-bromofuran-2-carboxylate
CID 47098625
(4-cyano-2-ethoxyphenyl) 3-methylbenzoate
CID 2974964
(4-cyano-2-ethoxyphenyl) 5-bromo-3-methylfuran-2-carboxylate
CID 55774223
(4-cyano-2-ethoxyphenyl) 3,5-dimethoxybenzoate
CID 8799982
(4-cyano-2-methoxyphenyl) 2-(3-fluorophenyl)acetate
CID 26891903
(4-cyano-2-ethoxyphenyl) 2-(4-phenylmethoxyphenoxy)acetate
CID 8800134

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-ethoxyphenyl) 2-(3,4-dimethylphenyl)acetate?
The IUPAC name of (4-cyano-2-ethoxyphenyl) 2-(3,4-dimethylphenyl)acetate (CID 8799809) is (4-cyano-2-ethoxyphenyl) 2-(3,4-dimethylphenyl)acetate.
What is the SMILES notation for (4-cyano-2-ethoxyphenyl) 2-(3,4-dimethylphenyl)acetate?
The canonical SMILES for (4-cyano-2-ethoxyphenyl) 2-(3,4-dimethylphenyl)acetate is CCOc1cc(C#N)ccc1OC(=O)Cc1ccc(C)c(C)c1.
What is the InChIKey of (4-cyano-2-ethoxyphenyl) 2-(3,4-dimethylphenyl)acetate?
The InChIKey is AZPUKVUWUCHDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-4-22-18-10-16(12-20)7-8-17(18)23-19(21)11-15-6-5-13(2)14(3)9-15/h5-10H,4,11H2,1-3H3.
What are the key properties of (4-cyano-2-ethoxyphenyl) 2-(3,4-dimethylphenyl)acetate?
(4-cyano-2-ethoxyphenyl) 2-(3,4-dimethylphenyl)acetate has a molecular weight of 309.37 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-ethoxyphenyl) 2-(3,4-dimethylphenyl)acetate is sourced from PubChem (CID 8799809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).