(4-cyano-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate

C18H23NO4 — CID 54365823

IUPAC(4-cyano-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate
SMILESCCCCCC1OCC(C(=O)Oc2ccc(C#N)cc2C)CO1
InChIInChI=1S/C18H23NO4/c1-3-4-5-6-17-21-11-15(12-22-17)18(20)23-16-8-7-14(10-19)9-13(16)2/h7-9,15,17H,3-6,11-12H2,1-2H3
InChIKeyUPRYKHGMNKRMNB-UHFFFAOYSA-N
MW317.38 g/mol
LogP3.34
Rot. Bonds6

About (4-cyano-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate

(4-cyano-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate (PubChem CID 54365823) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (4-cyano-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Name(4-cyano-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate
PubChem CID54365823
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(4-cyano-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate
SMILESCCCCCC1OCC(C(=O)Oc2ccc(C#N)cc2C)CO1
InChIInChI=1S/C18H23NO4/c1-3-4-5-6-17-21-11-15(12-22-17)18(20)23-16-8-7-14(10-19)9-13(16)2/h7-9,15,17H,3-6,11-12H2,1-2H3
InChIKeyUPRYKHGMNKRMNB-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-ethyl-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate
CID 54243227
(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-cyanophenyl) 2-(4-pentoxyphenyl)-1,3-dioxane-5-carboxylate
CID 18598205
(2-methyl-4-propylphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate
CID 54459688
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 70404440
[4-(4-cyanophenyl)phenyl] 5-hexyl-1,3-dioxane-2-carboxylate
CID 169302426
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-decylcyclohexane-1-carboxylate
CID 70404465
ethyl 2-(4-cyano-2-methylphenoxy)pentanoate
CID 143123219
N-(4-cyano-2-methylphenyl)oxirane-2-carboxamide
CID 155732307
(2-cyano-4-heptoxyphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate
CID 54020585

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate?
The IUPAC name of (4-cyano-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate (CID 54365823) is (4-cyano-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate.
What is the SMILES notation for (4-cyano-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate?
The canonical SMILES for (4-cyano-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate is CCCCCC1OCC(C(=O)Oc2ccc(C#N)cc2C)CO1.
What is the InChIKey of (4-cyano-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate?
The InChIKey is UPRYKHGMNKRMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-3-4-5-6-17-21-11-15(12-22-17)18(20)23-16-8-7-14(10-19)9-13(16)2/h7-9,15,17H,3-6,11-12H2,1-2H3.
What are the key properties of (4-cyano-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate?
(4-cyano-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate has a molecular weight of 317.38 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 54365823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).