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

C36H52N2O3 — CID 18644585

IUPAC[4-(5-octoxy-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate
SMILESCCCCCCCCCC1(C#N)CCC(C(=O)Oc2ccc(-c3ccc(OCCCCCCCC)cn3)cc2)CC1
InChIInChI=1S/C36H52N2O3/c1-3-5-7-9-11-12-14-24-36(29-37)25-22-31(23-26-36)35(39)41-32-18-16-30(17-19-32)34-21-20-33(28-38-34)40-27-15-13-10-8-6-4-2/h16-21,28,31H,3-15,22-27H2,1-2H3
InChIKeyQIZHXMWJTBMQCL-UHFFFAOYSA-N
MW560.82 g/mol
LogP10.23
Rot. Bonds19

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

[4-(5-octoxy-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate (PubChem CID 18644585) has the molecular formula C36H52N2O3 and a molecular weight of 560.82 g/mol. Its IUPAC name is [4-(5-octoxy-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(5-octoxy-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate
PubChem CID18644585
Molecular FormulaC36H52N2O3
Molecular Weight560.82 g/mol
Exact Mass560.40
IUPAC Name[4-(5-octoxy-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate
SMILESCCCCCCCCCC1(C#N)CCC(C(=O)Oc2ccc(-c3ccc(OCCCCCCCC)cn3)cc2)CC1
InChIInChI=1S/C36H52N2O3/c1-3-5-7-9-11-12-14-24-36(29-37)25-22-31(23-26-36)35(39)41-32-18-16-30(17-19-32)34-21-20-33(28-38-34)40-27-15-13-10-8-6-4-2/h16-21,28,31H,3-15,22-27H2,1-2H3
InChIKeyQIZHXMWJTBMQCL-UHFFFAOYSA-N
XLogP10.23
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.82
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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

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Related Compounds

[4-(5-octyl-2-pyridinyl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate
CID 18644589
[4-(5-butyl-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate
CID 18644538
(4-ethoxyphenyl) 4-cyano-4-hexylcyclohexane-1-carboxylate
CID 19819358
[4-(5-hexylpyrimidin-2-yl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate
CID 18644572
(4-cyano-4-heptylcyclohexyl) 4-(4-nonoxyphenyl)benzoate
CID 19979975
(4-cyano-4-hexylcyclohexyl) 4-butoxybenzoate
CID 19819454
(4-propylphenyl) 4-cyano-4-propylcyclohexane-1-carboxylate
CID 19819460
[4-(5-nonoxy-2-pyridinyl)phenyl] 2-methylbutanoate
CID 23181020
[4-(5-heptoxy-2-pyridinyl)phenyl] 2-methylbutanoate
CID 23180915
(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 58651924
[4-(5-ethyl-2-pyridinyl)phenyl] 4-octylcyclohexane-1-carboxylate
CID 54431221
[4-(5-octyl-2-pyridinyl)phenyl] 4-propylcyclohexane-1-carboxylate
CID 54344076

Frequently Asked Questions

What is the IUPAC name of [4-(5-octoxy-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate?
The IUPAC name of [4-(5-octoxy-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate (CID 18644585) is [4-(5-octoxy-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(5-octoxy-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(5-octoxy-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate is CCCCCCCCCC1(C#N)CCC(C(=O)Oc2ccc(-c3ccc(OCCCCCCCC)cn3)cc2)CC1.
What is the InChIKey of [4-(5-octoxy-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate?
The InChIKey is QIZHXMWJTBMQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2O3/c1-3-5-7-9-11-12-14-24-36(29-37)25-22-31(23-26-36)35(39)41-32-18-16-30(17-19-32)34-21-20-33(28-38-34)40-27-15-13-10-8-6-4-2/h16-21,28,31H,3-15,22-27H2,1-2H3.
What are the key properties of [4-(5-octoxy-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate?
[4-(5-octoxy-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate has a molecular weight of 560.82 g/mol, XLogP of 10.23, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-octoxy-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate is sourced from PubChem (CID 18644585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).