[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-decylcyclohexane-1-carboxylate

C32H43NO2 — CID 70404465

IUPAC[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-decylcyclohexane-1-carboxylate
SMILESCCCCCCCCCCC1CCC(C(=O)Oc2ccc(CCc3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C32H43NO2/c1-2-3-4-5-6-7-8-9-10-26-17-21-30(22-18-26)32(34)35-31-23-19-28(20-24-31)12-11-27-13-15-29(25-33)16-14-27/h13-16,19-20,23-24,26,30H,2-12,17-18,21-22H2,1H3
InChIKeyUMRWHFHBYCKJAH-UHFFFAOYSA-N
MW473.70 g/mol
LogP8.59
Rot. Bonds14

About [4-[2-(4-cyanophenyl)ethyl]phenyl] 4-decylcyclohexane-1-carboxylate

[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-decylcyclohexane-1-carboxylate (PubChem CID 70404465) has the molecular formula C32H43NO2 and a molecular weight of 473.70 g/mol. Its IUPAC name is [4-[2-(4-cyanophenyl)ethyl]phenyl] 4-decylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-decylcyclohexane-1-carboxylate
PubChem CID70404465
Molecular FormulaC32H43NO2
Molecular Weight473.70 g/mol
Exact Mass473.33
IUPAC Name[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-decylcyclohexane-1-carboxylate
SMILESCCCCCCCCCCC1CCC(C(=O)Oc2ccc(CCc3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C32H43NO2/c1-2-3-4-5-6-7-8-9-10-26-17-21-30(22-18-26)32(34)35-31-23-19-28(20-24-31)12-11-27-13-15-29(25-33)16-14-27/h13-16,19-20,23-24,26,30H,2-12,17-18,21-22H2,1H3
InChIKeyUMRWHFHBYCKJAH-UHFFFAOYSA-N
XLogP8.59
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.70
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-(4-cyanophenyl)ethyl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 70404440
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037
(4-cyanophenyl) (2R,4aR)-6-octyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 54002942
[4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate
CID 21057511
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
[2-(4-cyanophenyl)pyrimidin-5-yl] 4-hexylcyclohexane-1-carboxylate
CID 606843
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
(3,4-dicyanophenyl) 4-pentylcyclohexane-1-carboxylate
CID 22359273
(4-cyanophenyl) 2-heptyl-1,3-dioxane-5-carboxylate
CID 18598207
(4-hexylphenyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate
CID 54448925
[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl] 4-hexylcyclohexane-1-carboxylate
CID 59931518

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-cyanophenyl)ethyl]phenyl] 4-decylcyclohexane-1-carboxylate?
The IUPAC name of [4-[2-(4-cyanophenyl)ethyl]phenyl] 4-decylcyclohexane-1-carboxylate (CID 70404465) is [4-[2-(4-cyanophenyl)ethyl]phenyl] 4-decylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-[2-(4-cyanophenyl)ethyl]phenyl] 4-decylcyclohexane-1-carboxylate?
The canonical SMILES for [4-[2-(4-cyanophenyl)ethyl]phenyl] 4-decylcyclohexane-1-carboxylate is CCCCCCCCCCC1CCC(C(=O)Oc2ccc(CCc3ccc(C#N)cc3)cc2)CC1.
What is the InChIKey of [4-[2-(4-cyanophenyl)ethyl]phenyl] 4-decylcyclohexane-1-carboxylate?
The InChIKey is UMRWHFHBYCKJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43NO2/c1-2-3-4-5-6-7-8-9-10-26-17-21-30(22-18-26)32(34)35-31-23-19-28(20-24-31)12-11-27-13-15-29(25-33)16-14-27/h13-16,19-20,23-24,26,30H,2-12,17-18,21-22H2,1H3.
What are the key properties of [4-[2-(4-cyanophenyl)ethyl]phenyl] 4-decylcyclohexane-1-carboxylate?
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-decylcyclohexane-1-carboxylate has a molecular weight of 473.70 g/mol, XLogP of 8.59, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-cyanophenyl)ethyl]phenyl] 4-decylcyclohexane-1-carboxylate is sourced from PubChem (CID 70404465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).