(4-ethoxyphenyl) 5-cyano-2-propyl-1,3-dioxane-5-carboxylate

C17H21NO5 — CID 18611692

IUPAC(4-ethoxyphenyl) 5-cyano-2-propyl-1,3-dioxane-5-carboxylate
SMILESCCCC1OCC(C#N)(C(=O)Oc2ccc(OCC)cc2)CO1
InChIInChI=1S/C17H21NO5/c1-3-5-15-21-11-17(10-18,12-22-15)16(19)23-14-8-6-13(7-9-14)20-4-2/h6-9,15H,3-5,11-12H2,1-2H3
InChIKeyJYSUQDPVIABQAJ-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.67
Rot. Bonds6

About (4-ethoxyphenyl) 5-cyano-2-propyl-1,3-dioxane-5-carboxylate

(4-ethoxyphenyl) 5-cyano-2-propyl-1,3-dioxane-5-carboxylate (PubChem CID 18611692) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is (4-ethoxyphenyl) 5-cyano-2-propyl-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Name(4-ethoxyphenyl) 5-cyano-2-propyl-1,3-dioxane-5-carboxylate
PubChem CID18611692
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name(4-ethoxyphenyl) 5-cyano-2-propyl-1,3-dioxane-5-carboxylate
SMILESCCCC1OCC(C#N)(C(=O)Oc2ccc(OCC)cc2)CO1
InChIInChI=1S/C17H21NO5/c1-3-5-15-21-11-17(10-18,12-22-15)16(19)23-14-8-6-13(7-9-14)20-4-2/h6-9,15H,3-5,11-12H2,1-2H3
InChIKeyJYSUQDPVIABQAJ-UHFFFAOYSA-N
XLogP2.67
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-ethoxyphenyl) 5-cyano-2-propyl-1,3-dioxane-5-carboxylate 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

(4-ethylphenyl) 2-butyl-5-cyano-1,3-dioxane-5-carboxylate
CID 18611693
(4-ethylphenyl) 5-cyano-2-pentyl-1,3-dioxane-5-carboxylate
CID 18611694
(4-ethoxyphenyl) (4-propylcyclohexyl) carbonate
CID 70557421
(4-ethoxyphenyl) 4-cyano-4-hexylcyclohexane-1-carboxylate
CID 19819358
methyl 4-(1-cyanocyclohexanecarbonyl)oxybenzoate
CID 60581856
(4-ethoxyphenyl) 1-butylcyclohexane-1-carboxylate
CID 54203022
(4-cyanophenyl) 2-heptyl-1,3-dioxane-5-carboxylate
CID 18598207
(4-ethoxyphenyl)-(oxolan-3-yl)methanone
CID 61272590
[4-(4-butylphenyl)phenyl] 1-cyano-3-ethylcyclohexane-1-carboxylate
CID 19800743
(4-ethoxyphenyl)-[3-(hydroxymethyl)oxetan-3-yl]methanone
CID 116922574
2-cyano-2-(4-ethoxyphenyl)acetic acid
CID 63272630
(4-hexoxyphenyl) 2-hexyl-1,3-dioxane-5-carboxylate
CID 18598209

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl) 5-cyano-2-propyl-1,3-dioxane-5-carboxylate?
The IUPAC name of (4-ethoxyphenyl) 5-cyano-2-propyl-1,3-dioxane-5-carboxylate (CID 18611692) is (4-ethoxyphenyl) 5-cyano-2-propyl-1,3-dioxane-5-carboxylate.
What is the SMILES notation for (4-ethoxyphenyl) 5-cyano-2-propyl-1,3-dioxane-5-carboxylate?
The canonical SMILES for (4-ethoxyphenyl) 5-cyano-2-propyl-1,3-dioxane-5-carboxylate is CCCC1OCC(C#N)(C(=O)Oc2ccc(OCC)cc2)CO1.
What is the InChIKey of (4-ethoxyphenyl) 5-cyano-2-propyl-1,3-dioxane-5-carboxylate?
The InChIKey is JYSUQDPVIABQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-3-5-15-21-11-17(10-18,12-22-15)16(19)23-14-8-6-13(7-9-14)20-4-2/h6-9,15H,3-5,11-12H2,1-2H3.
What are the key properties of (4-ethoxyphenyl) 5-cyano-2-propyl-1,3-dioxane-5-carboxylate?
(4-ethoxyphenyl) 5-cyano-2-propyl-1,3-dioxane-5-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl) 5-cyano-2-propyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 18611692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).