(4-cyano-2-ethoxyphenyl) 3-methylbenzoate

C17H15NO3 — CID 2974964

IUPAC(4-cyano-2-ethoxyphenyl) 3-methylbenzoate
SMILESCCOc1cc(C#N)ccc1OC(=O)c1cccc(C)c1
InChIInChI=1S/C17H15NO3/c1-3-20-16-10-13(11-18)7-8-15(16)21-17(19)14-6-4-5-12(2)9-14/h4-10H,3H2,1-2H3
InChIKeyOOZCFZHSPVSKQP-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.48
Rot. Bonds4

About (4-cyano-2-ethoxyphenyl) 3-methylbenzoate

(4-cyano-2-ethoxyphenyl) 3-methylbenzoate (PubChem CID 2974964) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is (4-cyano-2-ethoxyphenyl) 3-methylbenzoate.

Molecular Properties

Compound Name(4-cyano-2-ethoxyphenyl) 3-methylbenzoate
PubChem CID2974964
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name(4-cyano-2-ethoxyphenyl) 3-methylbenzoate
SMILESCCOc1cc(C#N)ccc1OC(=O)c1cccc(C)c1
InChIInChI=1S/C17H15NO3/c1-3-20-16-10-13(11-18)7-8-15(16)21-17(19)14-6-4-5-12(2)9-14/h4-10H,3H2,1-2H3
InChIKeyOOZCFZHSPVSKQP-UHFFFAOYSA-N
XLogP3.48
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.48
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) 3,5-dimethoxybenzoate
CID 8799982
(4-cyano-2-ethoxyphenyl) 5-bromofuran-2-carboxylate
CID 47098625
(4-cyano-2-methoxyphenyl) 3,5-dimethylbenzoate
CID 2715594
(4-cyano-2-ethoxyphenyl) 4-(diethylsulfamoyl)benzoate
CID 8800071
(4-cyano-2-ethoxyphenyl) 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
CID 55336527
3-ethoxy-4-phenacyloxybenzonitrile
CID 7993363
(2-propoxyphenyl) 3-cyanobenzoate
CID 8697756
(4-cyano-2-ethoxyphenyl) 5-bromo-3-methylfuran-2-carboxylate
CID 55774223
(4-cyanophenyl)methyl 3-methylbenzoate
CID 2563042
methyl 3-(4-cyano-2-ethoxyphenoxy)sulfonylbenzoate
CID 55515761
(4-cyano-2-ethoxyphenyl) 2-(3,4-dimethylphenyl)acetate
CID 8799809
(4-cyano-2-ethoxyphenyl) 2-(2,6-dichlorophenyl)acetate
CID 8800013

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-ethoxyphenyl) 3-methylbenzoate?
The IUPAC name of (4-cyano-2-ethoxyphenyl) 3-methylbenzoate (CID 2974964) is (4-cyano-2-ethoxyphenyl) 3-methylbenzoate.
What is the SMILES notation for (4-cyano-2-ethoxyphenyl) 3-methylbenzoate?
The canonical SMILES for (4-cyano-2-ethoxyphenyl) 3-methylbenzoate is CCOc1cc(C#N)ccc1OC(=O)c1cccc(C)c1.
What is the InChIKey of (4-cyano-2-ethoxyphenyl) 3-methylbenzoate?
The InChIKey is OOZCFZHSPVSKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-3-20-16-10-13(11-18)7-8-15(16)21-17(19)14-6-4-5-12(2)9-14/h4-10H,3H2,1-2H3.
What are the key properties of (4-cyano-2-ethoxyphenyl) 3-methylbenzoate?
(4-cyano-2-ethoxyphenyl) 3-methylbenzoate has a molecular weight of 281.31 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-ethoxyphenyl) 3-methylbenzoate is sourced from PubChem (CID 2974964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).