(4-cyanophenyl) 2-(4-pentoxyphenyl)-1,3-dioxane-5-carboxylate

C23H25NO5 — CID 18598205

IUPAC(4-cyanophenyl) 2-(4-pentoxyphenyl)-1,3-dioxane-5-carboxylate
SMILESCCCCCOc1ccc(C2OCC(C(=O)Oc3ccc(C#N)cc3)CO2)cc1
InChIInChI=1S/C23H25NO5/c1-2-3-4-13-26-20-11-7-18(8-12-20)23-27-15-19(16-28-23)22(25)29-21-9-5-17(14-24)6-10-21/h5-12,19,23H,2-4,13,15-16H2,1H3
InChIKeyKFEOYLBYBRJWLV-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.39
Rot. Bonds8

About (4-cyanophenyl) 2-(4-pentoxyphenyl)-1,3-dioxane-5-carboxylate

(4-cyanophenyl) 2-(4-pentoxyphenyl)-1,3-dioxane-5-carboxylate (PubChem CID 18598205) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is (4-cyanophenyl) 2-(4-pentoxyphenyl)-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl) 2-(4-pentoxyphenyl)-1,3-dioxane-5-carboxylate
PubChem CID18598205
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name(4-cyanophenyl) 2-(4-pentoxyphenyl)-1,3-dioxane-5-carboxylate
SMILESCCCCCOc1ccc(C2OCC(C(=O)Oc3ccc(C#N)cc3)CO2)cc1
InChIInChI=1S/C23H25NO5/c1-2-3-4-13-26-20-11-7-18(8-12-20)23-27-15-19(16-28-23)22(25)29-21-9-5-17(14-24)6-10-21/h5-12,19,23H,2-4,13,15-16H2,1H3
InChIKeyKFEOYLBYBRJWLV-UHFFFAOYSA-N
XLogP4.39
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) 2-pentyl-1,3-dioxane-5-carboxylate
CID 13383549
(4-cyanophenyl) 2-heptyl-1,3-dioxane-5-carboxylate
CID 18598207
(4-hexoxyphenyl) 2-hexyl-1,3-dioxane-5-carboxylate
CID 18598209
(4-nitrophenyl) 2-(4-butylphenyl)-1,3-dioxane-5-carboxylate
CID 18598198
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
4-decoxybenzonitrile
CID 19021371
2-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane
CID 172830179
(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 58651924
4-(5-hexyl-1,3-dioxan-2-yl)benzonitrile
CID 11970631
[4-(4-cyanophenyl)phenyl] 5-hexyl-1,3-dioxane-2-carboxylate
CID 169302426
5-(4-pentoxyphenyl)-1,3-dioxane-2-carbaldehyde
CID 174828256
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 2-(4-pentoxyphenyl)-1,3-dioxane-5-carboxylate?
The IUPAC name of (4-cyanophenyl) 2-(4-pentoxyphenyl)-1,3-dioxane-5-carboxylate (CID 18598205) is (4-cyanophenyl) 2-(4-pentoxyphenyl)-1,3-dioxane-5-carboxylate.
What is the SMILES notation for (4-cyanophenyl) 2-(4-pentoxyphenyl)-1,3-dioxane-5-carboxylate?
The canonical SMILES for (4-cyanophenyl) 2-(4-pentoxyphenyl)-1,3-dioxane-5-carboxylate is CCCCCOc1ccc(C2OCC(C(=O)Oc3ccc(C#N)cc3)CO2)cc1.
What is the InChIKey of (4-cyanophenyl) 2-(4-pentoxyphenyl)-1,3-dioxane-5-carboxylate?
The InChIKey is KFEOYLBYBRJWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-2-3-4-13-26-20-11-7-18(8-12-20)23-27-15-19(16-28-23)22(25)29-21-9-5-17(14-24)6-10-21/h5-12,19,23H,2-4,13,15-16H2,1H3.
What are the key properties of (4-cyanophenyl) 2-(4-pentoxyphenyl)-1,3-dioxane-5-carboxylate?
(4-cyanophenyl) 2-(4-pentoxyphenyl)-1,3-dioxane-5-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 2-(4-pentoxyphenyl)-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 18598205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).