[2-(5-decylpyrimidin-2-yl)phenyl] 4-pentylcyclohexane-1-carboxylate

C32H48N2O2 — CID 19871767

IUPAC[2-(5-decylpyrimidin-2-yl)phenyl] 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCCCCCCc1cnc(-c2ccccc2OC(=O)C2CCC(CCCCC)CC2)nc1
InChIInChI=1S/C32H48N2O2/c1-3-5-7-8-9-10-11-13-17-27-24-33-31(34-25-27)29-18-14-15-19-30(29)36-32(35)28-22-20-26(21-23-28)16-12-6-4-2/h14-15,18-19,24-26,28H,3-13,16-17,20-23H2,1-2H3
InChIKeyNIDQILCMNMILJA-UHFFFAOYSA-N
MW492.75 g/mol
LogP9.12
Rot. Bonds16

About [2-(5-decylpyrimidin-2-yl)phenyl] 4-pentylcyclohexane-1-carboxylate

[2-(5-decylpyrimidin-2-yl)phenyl] 4-pentylcyclohexane-1-carboxylate (PubChem CID 19871767) has the molecular formula C32H48N2O2 and a molecular weight of 492.75 g/mol. Its IUPAC name is [2-(5-decylpyrimidin-2-yl)phenyl] 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-(5-decylpyrimidin-2-yl)phenyl] 4-pentylcyclohexane-1-carboxylate
PubChem CID19871767
Molecular FormulaC32H48N2O2
Molecular Weight492.75 g/mol
Exact Mass492.37
IUPAC Name[2-(5-decylpyrimidin-2-yl)phenyl] 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCCCCCCc1cnc(-c2ccccc2OC(=O)C2CCC(CCCCC)CC2)nc1
InChIInChI=1S/C32H48N2O2/c1-3-5-7-8-9-10-11-13-17-27-24-33-31(34-25-27)29-18-14-15-19-30(29)36-32(35)28-22-20-26(21-23-28)16-12-6-4-2/h14-15,18-19,24-26,28H,3-13,16-17,20-23H2,1-2H3
InChIKeyNIDQILCMNMILJA-UHFFFAOYSA-N
XLogP9.12
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.75
LogP ≤ 59.12
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

(2-phenylphenyl) 4-pentylcyclohexane-1-carboxylate
CID 139656979
[4-(5-propylpyrimidin-2-yl)phenyl] 4-(4-decylcyclohexyl)cyclohexane-1-carboxylate
CID 70432166
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
2-(2-hexoxyphenyl)-5-octylpyrimidine
CID 19840010
(2,3-difluoro-4-pentylphenyl) 4-octylcyclohexane-1-carboxylate
CID 19103628
(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478
[2-fluoro-4-[2-(4-fluorophenyl)ethyl]phenyl] 4-octylcyclohexane-1-carboxylate
CID 67940012
(2-tert-butylphenyl) 4-butylcyclohexane-1-carboxylate
CID 19207032
[4-(5-octyl-2-pyridinyl)phenyl] 4-propylcyclohexane-1-carboxylate
CID 54344076
[2-(4-cyanophenyl)pyrimidin-5-yl] 4-hexylcyclohexane-1-carboxylate
CID 606843
(4-heptylcyclohexyl) 2-fluoro-4-(5-nonylpyrimidin-2-yl)benzoate
CID 21247098

Frequently Asked Questions

What is the IUPAC name of [2-(5-decylpyrimidin-2-yl)phenyl] 4-pentylcyclohexane-1-carboxylate?
The IUPAC name of [2-(5-decylpyrimidin-2-yl)phenyl] 4-pentylcyclohexane-1-carboxylate (CID 19871767) is [2-(5-decylpyrimidin-2-yl)phenyl] 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for [2-(5-decylpyrimidin-2-yl)phenyl] 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for [2-(5-decylpyrimidin-2-yl)phenyl] 4-pentylcyclohexane-1-carboxylate is CCCCCCCCCCc1cnc(-c2ccccc2OC(=O)C2CCC(CCCCC)CC2)nc1.
What is the InChIKey of [2-(5-decylpyrimidin-2-yl)phenyl] 4-pentylcyclohexane-1-carboxylate?
The InChIKey is NIDQILCMNMILJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N2O2/c1-3-5-7-8-9-10-11-13-17-27-24-33-31(34-25-27)29-18-14-15-19-30(29)36-32(35)28-22-20-26(21-23-28)16-12-6-4-2/h14-15,18-19,24-26,28H,3-13,16-17,20-23H2,1-2H3.
What are the key properties of [2-(5-decylpyrimidin-2-yl)phenyl] 4-pentylcyclohexane-1-carboxylate?
[2-(5-decylpyrimidin-2-yl)phenyl] 4-pentylcyclohexane-1-carboxylate has a molecular weight of 492.75 g/mol, XLogP of 9.12, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-decylpyrimidin-2-yl)phenyl] 4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 19871767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).