(4-cyano-2-ethoxyphenyl) 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate

C25H28N2O6 — CID 55336527

IUPAC(4-cyano-2-ethoxyphenyl) 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
SMILESCCOc1cc(C(=O)Oc2ccc(C#N)cc2OCC)ccc1OCC(=O)N1CCCCC1
InChIInChI=1S/C25H28N2O6/c1-3-30-22-14-18(16-26)8-10-21(22)33-25(29)19-9-11-20(23(15-19)31-4-2)32-17-24(28)27-12-6-5-7-13-27/h8-11,14-15H,3-7,12-13,17H2,1-2H3
InChIKeyXZGOHWMMFCCIKK-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.97
Rot. Bonds9

About (4-cyano-2-ethoxyphenyl) 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate

(4-cyano-2-ethoxyphenyl) 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate (PubChem CID 55336527) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is (4-cyano-2-ethoxyphenyl) 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate.

Molecular Properties

Compound Name(4-cyano-2-ethoxyphenyl) 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
PubChem CID55336527
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name(4-cyano-2-ethoxyphenyl) 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
SMILESCCOc1cc(C(=O)Oc2ccc(C#N)cc2OCC)ccc1OCC(=O)N1CCCCC1
InChIInChI=1S/C25H28N2O6/c1-3-30-22-14-18(16-26)8-10-21(22)33-25(29)19-9-11-20(23(15-19)31-4-2)32-17-24(28)27-12-6-5-7-13-27/h8-11,14-15H,3-7,12-13,17H2,1-2H3
InChIKeyXZGOHWMMFCCIKK-UHFFFAOYSA-N
XLogP3.97
TPSA98.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4-cyano-2-ethoxyphenyl) 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(azocane-1-carbonyl)-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 112793126
2-(4-cyano-2-ethoxyphenoxy)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 32627711
3-ethoxy-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile
CID 56799844
1,3-benzodioxol-5-yl 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
CID 4826965
2-[4-(aminomethyl)-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 28967218
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
CID 42976907
(4-cyano-2-ethoxyphenyl) 3-methylbenzoate
CID 2974964
3-ethoxy-4-[2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 46570156
(4-cyano-2-ethoxyphenyl) 3,5-dimethoxybenzoate
CID 8799982
4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-ethoxybenzonitrile
CID 11901086
cyanomethyl 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
CID 7969980
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
CID 30786174

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-ethoxyphenyl) 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate?
The IUPAC name of (4-cyano-2-ethoxyphenyl) 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate (CID 55336527) is (4-cyano-2-ethoxyphenyl) 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate.
What is the SMILES notation for (4-cyano-2-ethoxyphenyl) 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate?
The canonical SMILES for (4-cyano-2-ethoxyphenyl) 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate is CCOc1cc(C(=O)Oc2ccc(C#N)cc2OCC)ccc1OCC(=O)N1CCCCC1.
What is the InChIKey of (4-cyano-2-ethoxyphenyl) 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate?
The InChIKey is XZGOHWMMFCCIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-3-30-22-14-18(16-26)8-10-21(22)33-25(29)19-9-11-20(23(15-19)31-4-2)32-17-24(28)27-12-6-5-7-13-27/h8-11,14-15H,3-7,12-13,17H2,1-2H3.
What are the key properties of (4-cyano-2-ethoxyphenyl) 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate?
(4-cyano-2-ethoxyphenyl) 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate has a molecular weight of 452.51 g/mol, XLogP of 3.97, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-ethoxyphenyl) 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate is sourced from PubChem (CID 55336527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).