[4-(5-octyl-2-pyridinyl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate

C35H50N2O2 — CID 18644589

IUPAC[4-(5-octyl-2-pyridinyl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate
SMILESCCCCCCCCc1ccc(-c2ccc(OC(=O)C3CCC(C#N)(CCCCCCCC)CC3)cc2)nc1
InChIInChI=1S/C35H50N2O2/c1-3-5-7-9-11-13-15-29-16-21-33(37-27-29)30-17-19-32(20-18-30)39-34(38)31-22-25-35(28-36,26-23-31)24-14-12-10-8-6-4-2/h16-21,27,31H,3-15,22-26H2,1-2H3
InChIKeySNNFTIUZIPLDQO-UHFFFAOYSA-N
MW530.80 g/mol
LogP10.01
Rot. Bonds17

About [4-(5-octyl-2-pyridinyl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate

[4-(5-octyl-2-pyridinyl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate (PubChem CID 18644589) has the molecular formula C35H50N2O2 and a molecular weight of 530.80 g/mol. Its IUPAC name is [4-(5-octyl-2-pyridinyl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(5-octyl-2-pyridinyl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate
PubChem CID18644589
Molecular FormulaC35H50N2O2
Molecular Weight530.80 g/mol
Exact Mass530.39
IUPAC Name[4-(5-octyl-2-pyridinyl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate
SMILESCCCCCCCCc1ccc(-c2ccc(OC(=O)C3CCC(C#N)(CCCCCCCC)CC3)cc2)nc1
InChIInChI=1S/C35H50N2O2/c1-3-5-7-9-11-13-15-29-16-21-33(37-27-29)30-17-19-32(20-18-30)39-34(38)31-22-25-35(28-36,26-23-31)24-14-12-10-8-6-4-2/h16-21,27,31H,3-15,22-26H2,1-2H3
InChIKeySNNFTIUZIPLDQO-UHFFFAOYSA-N
XLogP10.01
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.80
LogP ≤ 510.01
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'}

Analyze [4-(5-octyl-2-pyridinyl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate with MolForge

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Related Compounds

[4-(5-butyl-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate
CID 18644538
[4-(5-hexylpyrimidin-2-yl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate
CID 18644572
[4-(5-octoxy-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate
CID 18644585
(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-[4-(5-hexyl-2-pyridinyl)phenyl]-1-[(3S)-3-methylpentyl]cyclohexane-1-carbonitrile
CID 54392547
[4-(5-ethyl-2-pyridinyl)phenyl] 4-octylcyclohexane-1-carboxylate
CID 54431221
(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-octyl-2-pyridinyl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate?
The IUPAC name of [4-(5-octyl-2-pyridinyl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate (CID 18644589) is [4-(5-octyl-2-pyridinyl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(5-octyl-2-pyridinyl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(5-octyl-2-pyridinyl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate is CCCCCCCCc1ccc(-c2ccc(OC(=O)C3CCC(C#N)(CCCCCCCC)CC3)cc2)nc1.
What is the InChIKey of [4-(5-octyl-2-pyridinyl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate?
The InChIKey is SNNFTIUZIPLDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N2O2/c1-3-5-7-9-11-13-15-29-16-21-33(37-27-29)30-17-19-32(20-18-30)39-34(38)31-22-25-35(28-36,26-23-31)24-14-12-10-8-6-4-2/h16-21,27,31H,3-15,22-26H2,1-2H3.
What are the key properties of [4-(5-octyl-2-pyridinyl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate?
[4-(5-octyl-2-pyridinyl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate has a molecular weight of 530.80 g/mol, XLogP of 10.01, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-octyl-2-pyridinyl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate is sourced from PubChem (CID 18644589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).