[4-(5-butyl-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate

C32H44N2O2 — CID 18644538

IUPAC[4-(5-butyl-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate
SMILESCCCCCCCCCC1(C#N)CCC(C(=O)Oc2ccc(-c3ccc(CCCC)cn3)cc2)CC1
InChIInChI=1S/C32H44N2O2/c1-3-5-7-8-9-10-11-21-32(25-33)22-19-28(20-23-32)31(35)36-29-16-14-27(15-17-29)30-18-13-26(24-34-30)12-6-4-2/h13-18,24,28H,3-12,19-23H2,1-2H3
InChIKeyXSPIKQSIPTZCIN-UHFFFAOYSA-N
MW488.72 g/mol
LogP8.84
Rot. Bonds14

About [4-(5-butyl-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate

[4-(5-butyl-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate (PubChem CID 18644538) has the molecular formula C32H44N2O2 and a molecular weight of 488.72 g/mol. Its IUPAC name is [4-(5-butyl-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(5-butyl-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate
PubChem CID18644538
Molecular FormulaC32H44N2O2
Molecular Weight488.72 g/mol
Exact Mass488.34
IUPAC Name[4-(5-butyl-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate
SMILESCCCCCCCCCC1(C#N)CCC(C(=O)Oc2ccc(-c3ccc(CCCC)cn3)cc2)CC1
InChIInChI=1S/C32H44N2O2/c1-3-5-7-8-9-10-11-21-32(25-33)22-19-28(20-23-32)31(35)36-29-16-14-27(15-17-29)30-18-13-26(24-34-30)12-6-4-2/h13-18,24,28H,3-12,19-23H2,1-2H3
InChIKeyXSPIKQSIPTZCIN-UHFFFAOYSA-N
XLogP8.84
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.72
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(5-octyl-2-pyridinyl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate
CID 18644589
[4-(5-octoxy-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate
CID 18644585
[4-(5-hexylpyrimidin-2-yl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate
CID 18644572
(4-ethoxyphenyl) 4-cyano-4-hexylcyclohexane-1-carboxylate
CID 19819358
[4-(5-octyl-2-pyridinyl)phenyl] 4-propylcyclohexane-1-carboxylate
CID 54344076
(4-propylphenyl) 4-cyano-4-propylcyclohexane-1-carboxylate
CID 19819460
[4-(5-ethyl-2-pyridinyl)phenyl] 4-octylcyclohexane-1-carboxylate
CID 54431221
4-[4-(5-hexyl-2-pyridinyl)phenyl]-1-[(3S)-3-methylpentyl]cyclohexane-1-carbonitrile
CID 54392547
(4-cyano-4-heptylcyclohexyl) 4-(5-decylpyrimidin-2-yl)benzoate
CID 19979876
[4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate
CID 18954347
[4-(5-pentyl-2-pyridinyl)phenyl] pentanoate
CID 70428715
1-nonyl-4-[5-(4-octylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile
CID 18644688

Frequently Asked Questions

What is the IUPAC name of [4-(5-butyl-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate?
The IUPAC name of [4-(5-butyl-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate (CID 18644538) is [4-(5-butyl-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(5-butyl-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(5-butyl-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate is CCCCCCCCCC1(C#N)CCC(C(=O)Oc2ccc(-c3ccc(CCCC)cn3)cc2)CC1.
What is the InChIKey of [4-(5-butyl-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate?
The InChIKey is XSPIKQSIPTZCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O2/c1-3-5-7-8-9-10-11-21-32(25-33)22-19-28(20-23-32)31(35)36-29-16-14-27(15-17-29)30-18-13-26(24-34-30)12-6-4-2/h13-18,24,28H,3-12,19-23H2,1-2H3.
What are the key properties of [4-(5-butyl-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate?
[4-(5-butyl-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate has a molecular weight of 488.72 g/mol, XLogP of 8.84, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-butyl-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate is sourced from PubChem (CID 18644538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).