pentyl 1-cyano-4-[4-(5-octylpyrimidin-2-yl)phenyl]cyclohexane-1-carboxylate

C31H43N3O2 — CID 18636106

IUPACpentyl 1-cyano-4-[4-(5-octylpyrimidin-2-yl)phenyl]cyclohexane-1-carboxylate
SMILESCCCCCCCCc1cnc(-c2ccc(C3CCC(C#N)(C(=O)OCCCCC)CC3)cc2)nc1
InChIInChI=1S/C31H43N3O2/c1-3-5-7-8-9-10-12-25-22-33-29(34-23-25)28-15-13-26(14-16-28)27-17-19-31(24-32,20-18-27)30(35)36-21-11-6-4-2/h13-16,22-23,27H,3-12,17-21H2,1-2H3
InChIKeyKGOLHWCQLMNVRF-UHFFFAOYSA-N
MW489.70 g/mol
LogP7.95
Rot. Bonds14

About pentyl 1-cyano-4-[4-(5-octylpyrimidin-2-yl)phenyl]cyclohexane-1-carboxylate

pentyl 1-cyano-4-[4-(5-octylpyrimidin-2-yl)phenyl]cyclohexane-1-carboxylate (PubChem CID 18636106) has the molecular formula C31H43N3O2 and a molecular weight of 489.70 g/mol. Its IUPAC name is pentyl 1-cyano-4-[4-(5-octylpyrimidin-2-yl)phenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namepentyl 1-cyano-4-[4-(5-octylpyrimidin-2-yl)phenyl]cyclohexane-1-carboxylate
PubChem CID18636106
Molecular FormulaC31H43N3O2
Molecular Weight489.70 g/mol
Exact Mass489.34
IUPAC Namepentyl 1-cyano-4-[4-(5-octylpyrimidin-2-yl)phenyl]cyclohexane-1-carboxylate
SMILESCCCCCCCCc1cnc(-c2ccc(C3CCC(C#N)(C(=O)OCCCCC)CC3)cc2)nc1
InChIInChI=1S/C31H43N3O2/c1-3-5-7-8-9-10-12-25-22-33-29(34-23-25)28-15-13-26(14-16-28)27-17-19-31(24-32,20-18-27)30(35)36-21-11-6-4-2/h13-16,22-23,27H,3-12,17-21H2,1-2H3
InChIKeyKGOLHWCQLMNVRF-UHFFFAOYSA-N
XLogP7.95
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.70
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

pentyl 1-cyano-4-[4-(5-heptylpyrimidin-2-yl)phenyl]cyclohexane-1-carboxylate
CID 18636105
1-decyl-4-[4-(5-hexylpyrimidin-2-yl)phenyl]cyclohexane-1-carbonitrile
CID 18644636
octyl 4-(5-octylpyrimidin-2-yl)benzoate
CID 139479974
[4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56626319
[4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] but-2-enoate
CID 54097334
(4-cyano-4-heptylcyclohexyl) 4-(5-decylpyrimidin-2-yl)benzoate
CID 19979876
octyl 1-cyanocyclopropane-1-carboxylate
CID 86056759
[4-(5-hexylpyrimidin-2-yl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate
CID 18644572
(4-cyanocyclohexyl) 4-(5-heptylpyrimidin-2-yl)benzoate
CID 18646633
4-[4-(4-butoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-heptoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-hexoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-nonylphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;1-octyl-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
CID 173408417
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
4-[4-[7-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptoxy]phenyl]benzonitrile
CID 101334798

Frequently Asked Questions

What is the IUPAC name of pentyl 1-cyano-4-[4-(5-octylpyrimidin-2-yl)phenyl]cyclohexane-1-carboxylate?
The IUPAC name of pentyl 1-cyano-4-[4-(5-octylpyrimidin-2-yl)phenyl]cyclohexane-1-carboxylate (CID 18636106) is pentyl 1-cyano-4-[4-(5-octylpyrimidin-2-yl)phenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for pentyl 1-cyano-4-[4-(5-octylpyrimidin-2-yl)phenyl]cyclohexane-1-carboxylate?
The canonical SMILES for pentyl 1-cyano-4-[4-(5-octylpyrimidin-2-yl)phenyl]cyclohexane-1-carboxylate is CCCCCCCCc1cnc(-c2ccc(C3CCC(C#N)(C(=O)OCCCCC)CC3)cc2)nc1.
What is the InChIKey of pentyl 1-cyano-4-[4-(5-octylpyrimidin-2-yl)phenyl]cyclohexane-1-carboxylate?
The InChIKey is KGOLHWCQLMNVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O2/c1-3-5-7-8-9-10-12-25-22-33-29(34-23-25)28-15-13-26(14-16-28)27-17-19-31(24-32,20-18-27)30(35)36-21-11-6-4-2/h13-16,22-23,27H,3-12,17-21H2,1-2H3.
What are the key properties of pentyl 1-cyano-4-[4-(5-octylpyrimidin-2-yl)phenyl]cyclohexane-1-carboxylate?
pentyl 1-cyano-4-[4-(5-octylpyrimidin-2-yl)phenyl]cyclohexane-1-carboxylate has a molecular weight of 489.70 g/mol, XLogP of 7.95, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 1-cyano-4-[4-(5-octylpyrimidin-2-yl)phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 18636106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).