(4-ethylphenyl) 2-butyl-5-cyano-1,3-dioxane-5-carboxylate

C18H23NO4 — CID 18611693

IUPAC(4-ethylphenyl) 2-butyl-5-cyano-1,3-dioxane-5-carboxylate
SMILESCCCCC1OCC(C#N)(C(=O)Oc2ccc(CC)cc2)CO1
InChIInChI=1S/C18H23NO4/c1-3-5-6-16-21-12-18(11-19,13-22-16)17(20)23-15-9-7-14(4-2)8-10-15/h7-10,16H,3-6,12-13H2,1-2H3
InChIKeyZXJNIYODONVGNN-UHFFFAOYSA-N
MW317.38 g/mol
LogP3.23
Rot. Bonds6

About (4-ethylphenyl) 2-butyl-5-cyano-1,3-dioxane-5-carboxylate

(4-ethylphenyl) 2-butyl-5-cyano-1,3-dioxane-5-carboxylate (PubChem CID 18611693) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (4-ethylphenyl) 2-butyl-5-cyano-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Name(4-ethylphenyl) 2-butyl-5-cyano-1,3-dioxane-5-carboxylate
PubChem CID18611693
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(4-ethylphenyl) 2-butyl-5-cyano-1,3-dioxane-5-carboxylate
SMILESCCCCC1OCC(C#N)(C(=O)Oc2ccc(CC)cc2)CO1
InChIInChI=1S/C18H23NO4/c1-3-5-6-16-21-12-18(11-19,13-22-16)17(20)23-15-9-7-14(4-2)8-10-15/h7-10,16H,3-6,12-13H2,1-2H3
InChIKeyZXJNIYODONVGNN-UHFFFAOYSA-N
XLogP3.23
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-ethylphenyl) 5-cyano-2-pentyl-1,3-dioxane-5-carboxylate
CID 18611694
(4-ethoxyphenyl) 5-cyano-2-propyl-1,3-dioxane-5-carboxylate
CID 18611692
[4-(4-butylphenyl)phenyl] 3-chloro-1-cyanocyclohexane-1-carboxylate
CID 19800777
[4-(4-butylphenyl)phenyl] 1-cyano-3-ethylcyclohexane-1-carboxylate
CID 19800743
(4-cyanophenyl) 2-pentyl-1,3-dioxane-5-carboxylate
CID 13383549
(4-cyanophenyl) 2-heptyl-1,3-dioxane-5-carboxylate
CID 18598207
5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-pentylphenyl)pentan-1-one
CID 24727892
methyl 4-(1-cyanocyclohexanecarbonyl)oxybenzoate
CID 60581856
(4-ethylphenyl) 4-hexoxybenzoate
CID 23011413
1-cyano-3-methyl-2-[4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylic acid;[4-(4-ethylphenyl)phenyl] 1-cyano-3-methylcyclohexane-1-carboxylate
CID 70406932
(4-hexoxyphenyl) 2-hexyl-1,3-dioxane-5-carboxylate
CID 18598209
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) 2-butyl-5-cyano-1,3-dioxane-5-carboxylate?
The IUPAC name of (4-ethylphenyl) 2-butyl-5-cyano-1,3-dioxane-5-carboxylate (CID 18611693) is (4-ethylphenyl) 2-butyl-5-cyano-1,3-dioxane-5-carboxylate.
What is the SMILES notation for (4-ethylphenyl) 2-butyl-5-cyano-1,3-dioxane-5-carboxylate?
The canonical SMILES for (4-ethylphenyl) 2-butyl-5-cyano-1,3-dioxane-5-carboxylate is CCCCC1OCC(C#N)(C(=O)Oc2ccc(CC)cc2)CO1.
What is the InChIKey of (4-ethylphenyl) 2-butyl-5-cyano-1,3-dioxane-5-carboxylate?
The InChIKey is ZXJNIYODONVGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-3-5-6-16-21-12-18(11-19,13-22-16)17(20)23-15-9-7-14(4-2)8-10-15/h7-10,16H,3-6,12-13H2,1-2H3.
What are the key properties of (4-ethylphenyl) 2-butyl-5-cyano-1,3-dioxane-5-carboxylate?
(4-ethylphenyl) 2-butyl-5-cyano-1,3-dioxane-5-carboxylate has a molecular weight of 317.38 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) 2-butyl-5-cyano-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 18611693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).