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

C27H33NO2 — CID 70404440

IUPAC[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)Oc2ccc(CCc3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C27H33NO2/c1-2-3-4-5-21-12-16-25(17-13-21)27(29)30-26-18-14-23(15-19-26)7-6-22-8-10-24(20-28)11-9-22/h8-11,14-15,18-19,21,25H,2-7,12-13,16-17H2,1H3
InChIKeyDTACEXSYTSEOFR-UHFFFAOYSA-N
MW403.57 g/mol
LogP6.64
Rot. Bonds9

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

[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-pentylcyclohexane-1-carboxylate (PubChem CID 70404440) has the molecular formula C27H33NO2 and a molecular weight of 403.57 g/mol. Its IUPAC name is [4-[2-(4-cyanophenyl)ethyl]phenyl] 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-pentylcyclohexane-1-carboxylate
PubChem CID70404440
Molecular FormulaC27H33NO2
Molecular Weight403.57 g/mol
Exact Mass403.25
IUPAC Name[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)Oc2ccc(CCc3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C27H33NO2/c1-2-3-4-5-21-12-16-25(17-13-21)27(29)30-26-18-14-23(15-19-26)7-6-22-8-10-24(20-28)11-9-22/h8-11,14-15,18-19,21,25H,2-7,12-13,16-17H2,1H3
InChIKeyDTACEXSYTSEOFR-UHFFFAOYSA-N
XLogP6.64
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 56.64
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-decylcyclohexane-1-carboxylate
CID 70404465
[4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate
CID 21057511
(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-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
[2-(4-cyanophenyl)pyrimidin-5-yl] 4-hexylcyclohexane-1-carboxylate
CID 606843
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
(3,4-dicyanophenyl) 4-pentylcyclohexane-1-carboxylate
CID 22359273
(4-cyanophenyl) 2-pentyl-1,3-dioxane-5-carboxylate
CID 13383549
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
(4-cyanophenyl) 4-[3-(2,2-dimethylbutanoyloxy)propyl]cyclohexane-1-carboxylate
CID 54566931

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-cyanophenyl)ethyl]phenyl] 4-pentylcyclohexane-1-carboxylate?
The IUPAC name of [4-[2-(4-cyanophenyl)ethyl]phenyl] 4-pentylcyclohexane-1-carboxylate (CID 70404440) is [4-[2-(4-cyanophenyl)ethyl]phenyl] 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-[2-(4-cyanophenyl)ethyl]phenyl] 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for [4-[2-(4-cyanophenyl)ethyl]phenyl] 4-pentylcyclohexane-1-carboxylate is CCCCCC1CCC(C(=O)Oc2ccc(CCc3ccc(C#N)cc3)cc2)CC1.
What is the InChIKey of [4-[2-(4-cyanophenyl)ethyl]phenyl] 4-pentylcyclohexane-1-carboxylate?
The InChIKey is DTACEXSYTSEOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO2/c1-2-3-4-5-21-12-16-25(17-13-21)27(29)30-26-18-14-23(15-19-26)7-6-22-8-10-24(20-28)11-9-22/h8-11,14-15,18-19,21,25H,2-7,12-13,16-17H2,1H3.
What are the key properties of [4-[2-(4-cyanophenyl)ethyl]phenyl] 4-pentylcyclohexane-1-carboxylate?
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-pentylcyclohexane-1-carboxylate has a molecular weight of 403.57 g/mol, XLogP of 6.64, 9 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-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 70404440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).