[2-cyano-4-(2-ethylhexyl)phenyl] 4-(4-hexylphenyl)cyclohexane-1-carboxylate

C34H47NO2 — CID 70580393

IUPAC[2-cyano-4-(2-ethylhexyl)phenyl] 4-(4-hexylphenyl)cyclohexane-1-carboxylate
SMILESCCCCCCc1ccc(C2CCC(C(=O)Oc3ccc(CC(CC)CCCC)cc3C#N)CC2)cc1
InChIInChI=1S/C34H47NO2/c1-4-7-9-10-12-27-13-16-29(17-14-27)30-18-20-31(21-19-30)34(36)37-33-22-15-28(24-32(33)25-35)23-26(6-3)11-8-5-2/h13-17,22,24,26,30-31H,4-12,18-21,23H2,1-3H3
InChIKeyHTKCKEJAUZNXRO-UHFFFAOYSA-N
MW501.76 g/mol
LogP9.32
Rot. Bonds14

About [2-cyano-4-(2-ethylhexyl)phenyl] 4-(4-hexylphenyl)cyclohexane-1-carboxylate

[2-cyano-4-(2-ethylhexyl)phenyl] 4-(4-hexylphenyl)cyclohexane-1-carboxylate (PubChem CID 70580393) has the molecular formula C34H47NO2 and a molecular weight of 501.76 g/mol. Its IUPAC name is [2-cyano-4-(2-ethylhexyl)phenyl] 4-(4-hexylphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-cyano-4-(2-ethylhexyl)phenyl] 4-(4-hexylphenyl)cyclohexane-1-carboxylate
PubChem CID70580393
Molecular FormulaC34H47NO2
Molecular Weight501.76 g/mol
Exact Mass501.36
IUPAC Name[2-cyano-4-(2-ethylhexyl)phenyl] 4-(4-hexylphenyl)cyclohexane-1-carboxylate
SMILESCCCCCCc1ccc(C2CCC(C(=O)Oc3ccc(CC(CC)CCCC)cc3C#N)CC2)cc1
InChIInChI=1S/C34H47NO2/c1-4-7-9-10-12-27-13-16-29(17-14-27)30-18-20-31(21-19-30)34(36)37-33-22-15-28(24-32(33)25-35)23-26(6-3)11-8-5-2/h13-17,22,24,26,30-31H,4-12,18-21,23H2,1-3H3
InChIKeyHTKCKEJAUZNXRO-UHFFFAOYSA-N
XLogP9.32
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.76
LogP ≤ 59.32
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

(2-cyano-4-nonylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 70582337
(4-butyl-2-cyanophenyl) 4-(4-nonylphenyl)cyclohexane-1-carboxylate
CID 70582338
(2-cyano-4-octylphenyl) 4-(4-propylphenyl)cyclohexane-1-carboxylate
CID 70580600
[2-cyano-4-(3-methylbutyl)phenyl] 4-(4-decylphenyl)cyclohexane-1-carboxylate
CID 70580335
(2-cyano-4-pentylphenyl) 4-(4-methylphenyl)cyclohexane-1-carboxylate
CID 70581533
(4-cyano-2,3-difluorophenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 23052125
(2-cyano-4-ethylphenyl) 4-[4-(2-methylbutyl)phenyl]cyclohexane-1-carboxylate
CID 70581355
(2-cyano-4-propylphenyl) cyclohexanecarboxylate
CID 151702628
(4-sulfanylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 173376127
[2-cyano-4-(2-methylpropyl)phenyl] 4-(4-heptylphenyl)benzoate
CID 70627749
(2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate
CID 54516684
methyl 4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate
CID 54439992

Frequently Asked Questions

What is the IUPAC name of [2-cyano-4-(2-ethylhexyl)phenyl] 4-(4-hexylphenyl)cyclohexane-1-carboxylate?
The IUPAC name of [2-cyano-4-(2-ethylhexyl)phenyl] 4-(4-hexylphenyl)cyclohexane-1-carboxylate (CID 70580393) is [2-cyano-4-(2-ethylhexyl)phenyl] 4-(4-hexylphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [2-cyano-4-(2-ethylhexyl)phenyl] 4-(4-hexylphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for [2-cyano-4-(2-ethylhexyl)phenyl] 4-(4-hexylphenyl)cyclohexane-1-carboxylate is CCCCCCc1ccc(C2CCC(C(=O)Oc3ccc(CC(CC)CCCC)cc3C#N)CC2)cc1.
What is the InChIKey of [2-cyano-4-(2-ethylhexyl)phenyl] 4-(4-hexylphenyl)cyclohexane-1-carboxylate?
The InChIKey is HTKCKEJAUZNXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47NO2/c1-4-7-9-10-12-27-13-16-29(17-14-27)30-18-20-31(21-19-30)34(36)37-33-22-15-28(24-32(33)25-35)23-26(6-3)11-8-5-2/h13-17,22,24,26,30-31H,4-12,18-21,23H2,1-3H3.
What are the key properties of [2-cyano-4-(2-ethylhexyl)phenyl] 4-(4-hexylphenyl)cyclohexane-1-carboxylate?
[2-cyano-4-(2-ethylhexyl)phenyl] 4-(4-hexylphenyl)cyclohexane-1-carboxylate has a molecular weight of 501.76 g/mol, XLogP of 9.32, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-4-(2-ethylhexyl)phenyl] 4-(4-hexylphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 70580393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).