[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidin-5-yl] octanoate

C31H46N2O2 — CID 139627052

IUPAC[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidin-5-yl] octanoate
SMILESCCCCCCCC(=O)Oc1cnc(-c2ccc(CCC3CCC(CCCCC)CC3)cc2)nc1
InChIInChI=1S/C31H46N2O2/c1-3-5-7-8-10-12-30(34)35-29-23-32-31(33-24-29)28-21-19-27(20-22-28)18-17-26-15-13-25(14-16-26)11-9-6-4-2/h19-26H,3-18H2,1-2H3
InChIKeyBRDHRZKUTVFCTJ-UHFFFAOYSA-N
MW478.72 g/mol
LogP8.73
Rot. Bonds15

About [2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidin-5-yl] octanoate

[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidin-5-yl] octanoate (PubChem CID 139627052) has the molecular formula C31H46N2O2 and a molecular weight of 478.72 g/mol. Its IUPAC name is [2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidin-5-yl] octanoate.

Molecular Properties

Compound Name[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidin-5-yl] octanoate
PubChem CID139627052
Molecular FormulaC31H46N2O2
Molecular Weight478.72 g/mol
Exact Mass478.36
IUPAC Name[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidin-5-yl] octanoate
SMILESCCCCCCCC(=O)Oc1cnc(-c2ccc(CCC3CCC(CCCCC)CC3)cc2)nc1
InChIInChI=1S/C31H46N2O2/c1-3-5-7-8-10-12-30(34)35-29-23-32-31(33-24-29)28-21-19-27(20-22-28)18-17-26-15-13-25(14-16-26)11-9-6-4-2/h19-26H,3-18H2,1-2H3
InChIKeyBRDHRZKUTVFCTJ-UHFFFAOYSA-N
XLogP8.73
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.72
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl] 7-cyclopentylheptanoate
CID 19083468
[2-(4-dodecylphenyl)pyrimidin-5-yl] decanoate
CID 23055873
[2-(4-undecylphenyl)pyrimidin-5-yl] tridecanoate
CID 23055815
[2-(4-hexylphenyl)pyrimidin-5-yl] dodecanoate
CID 23055799
[4-(5-nonylpyrimidin-2-yl)phenyl] 7-cyclopentylheptanoate
CID 19083607
[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl] 10-cyclopentyldecanoate
CID 19083460
5-ethoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine
CID 19839968
2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5-propoxypyrimidine
CID 19839593
[4-(5-octanoyloxypyrimidin-2-yl)phenyl] dodecanoate
CID 22399873
5-nonyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine
CID 19839661
2-(4-heptylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine
CID 54214965
5-butoxy-2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]pyrimidine
CID 19839954

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidin-5-yl] octanoate?
The IUPAC name of [2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidin-5-yl] octanoate (CID 139627052) is [2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidin-5-yl] octanoate.
What is the SMILES notation for [2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidin-5-yl] octanoate?
The canonical SMILES for [2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidin-5-yl] octanoate is CCCCCCCC(=O)Oc1cnc(-c2ccc(CCC3CCC(CCCCC)CC3)cc2)nc1.
What is the InChIKey of [2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidin-5-yl] octanoate?
The InChIKey is BRDHRZKUTVFCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2O2/c1-3-5-7-8-10-12-30(34)35-29-23-32-31(33-24-29)28-21-19-27(20-22-28)18-17-26-15-13-25(14-16-26)11-9-6-4-2/h19-26H,3-18H2,1-2H3.
What are the key properties of [2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidin-5-yl] octanoate?
[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidin-5-yl] octanoate has a molecular weight of 478.72 g/mol, XLogP of 8.73, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidin-5-yl] octanoate is sourced from PubChem (CID 139627052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).