[2-cyano-4-(3-methylbutyl)phenyl] 4-(4-decylphenyl)cyclohexane-1-carboxylate

C35H49NO2 — CID 70580335

IUPAC[2-cyano-4-(3-methylbutyl)phenyl] 4-(4-decylphenyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCCCc1ccc(C2CCC(C(=O)Oc3ccc(CCC(C)C)cc3C#N)CC2)cc1
InChIInChI=1S/C35H49NO2/c1-4-5-6-7-8-9-10-11-12-28-15-18-30(19-16-28)31-20-22-32(23-21-31)35(37)38-34-24-17-29(14-13-27(2)3)25-33(34)26-36/h15-19,24-25,27,31-32H,4-14,20-23H2,1-3H3
InChIKeyJZJCCJIUDOQMEA-UHFFFAOYSA-N
MW515.78 g/mol
LogP9.71
Rot. Bonds15

About [2-cyano-4-(3-methylbutyl)phenyl] 4-(4-decylphenyl)cyclohexane-1-carboxylate

[2-cyano-4-(3-methylbutyl)phenyl] 4-(4-decylphenyl)cyclohexane-1-carboxylate (PubChem CID 70580335) has the molecular formula C35H49NO2 and a molecular weight of 515.78 g/mol. Its IUPAC name is [2-cyano-4-(3-methylbutyl)phenyl] 4-(4-decylphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-cyano-4-(3-methylbutyl)phenyl] 4-(4-decylphenyl)cyclohexane-1-carboxylate
PubChem CID70580335
Molecular FormulaC35H49NO2
Molecular Weight515.78 g/mol
Exact Mass515.38
IUPAC Name[2-cyano-4-(3-methylbutyl)phenyl] 4-(4-decylphenyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCCCc1ccc(C2CCC(C(=O)Oc3ccc(CCC(C)C)cc3C#N)CC2)cc1
InChIInChI=1S/C35H49NO2/c1-4-5-6-7-8-9-10-11-12-28-15-18-30(19-16-28)31-20-22-32(23-21-31)35(37)38-34-24-17-29(14-13-27(2)3)25-33(34)26-36/h15-19,24-25,27,31-32H,4-14,20-23H2,1-3H3
InChIKeyJZJCCJIUDOQMEA-UHFFFAOYSA-N
XLogP9.71
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.78
LogP ≤ 59.71
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-pentylphenyl) 4-(4-methylphenyl)cyclohexane-1-carboxylate
CID 70581533
[2-cyano-4-(2-ethylhexyl)phenyl] 4-(4-hexylphenyl)cyclohexane-1-carboxylate
CID 70580393
(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
[2-cyano-4-(3-methylpentyl)phenyl] 4-(4-pentylphenyl)benzoate
CID 70629070
(2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate
CID 54516684
(4-sulfanylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 173376127
[2-cyano-4-(2-methylpropyl)phenyl] 4-(4-heptylphenyl)benzoate
CID 70627749

Frequently Asked Questions

What is the IUPAC name of [2-cyano-4-(3-methylbutyl)phenyl] 4-(4-decylphenyl)cyclohexane-1-carboxylate?
The IUPAC name of [2-cyano-4-(3-methylbutyl)phenyl] 4-(4-decylphenyl)cyclohexane-1-carboxylate (CID 70580335) is [2-cyano-4-(3-methylbutyl)phenyl] 4-(4-decylphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [2-cyano-4-(3-methylbutyl)phenyl] 4-(4-decylphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for [2-cyano-4-(3-methylbutyl)phenyl] 4-(4-decylphenyl)cyclohexane-1-carboxylate is CCCCCCCCCCc1ccc(C2CCC(C(=O)Oc3ccc(CCC(C)C)cc3C#N)CC2)cc1.
What is the InChIKey of [2-cyano-4-(3-methylbutyl)phenyl] 4-(4-decylphenyl)cyclohexane-1-carboxylate?
The InChIKey is JZJCCJIUDOQMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49NO2/c1-4-5-6-7-8-9-10-11-12-28-15-18-30(19-16-28)31-20-22-32(23-21-31)35(37)38-34-24-17-29(14-13-27(2)3)25-33(34)26-36/h15-19,24-25,27,31-32H,4-14,20-23H2,1-3H3.
What are the key properties of [2-cyano-4-(3-methylbutyl)phenyl] 4-(4-decylphenyl)cyclohexane-1-carboxylate?
[2-cyano-4-(3-methylbutyl)phenyl] 4-(4-decylphenyl)cyclohexane-1-carboxylate has a molecular weight of 515.78 g/mol, XLogP of 9.71, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-4-(3-methylbutyl)phenyl] 4-(4-decylphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 70580335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).