[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl] 7-cyclopentylheptanoate

C33H42N2O2 — CID 19083468

IUPAC[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl] 7-cyclopentylheptanoate
SMILESCCCCCc1ccc(-c2ccc(-c3ncc(OC(=O)CCCCCCC4CCCC4)cn3)cc2)cc1
InChIInChI=1S/C33H42N2O2/c1-2-3-6-11-27-16-18-28(19-17-27)29-20-22-30(23-21-29)33-34-24-31(25-35-33)37-32(36)15-8-5-4-7-12-26-13-9-10-14-26/h16-26H,2-15H2,1H3
InChIKeyQMMGMKRXBPRFHO-UHFFFAOYSA-N
MW498.71 g/mol
LogP8.98
Rot. Bonds14

About [2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl] 7-cyclopentylheptanoate

[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl] 7-cyclopentylheptanoate (PubChem CID 19083468) has the molecular formula C33H42N2O2 and a molecular weight of 498.71 g/mol. Its IUPAC name is [2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl] 7-cyclopentylheptanoate.

Molecular Properties

Compound Name[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl] 7-cyclopentylheptanoate
PubChem CID19083468
Molecular FormulaC33H42N2O2
Molecular Weight498.71 g/mol
Exact Mass498.32
IUPAC Name[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl] 7-cyclopentylheptanoate
SMILESCCCCCc1ccc(-c2ccc(-c3ncc(OC(=O)CCCCCCC4CCCC4)cn3)cc2)cc1
InChIInChI=1S/C33H42N2O2/c1-2-3-6-11-27-16-18-28(19-17-27)29-20-22-30(23-21-29)33-34-24-31(25-35-33)37-32(36)15-8-5-4-7-12-26-13-9-10-14-26/h16-26H,2-15H2,1H3
InChIKeyQMMGMKRXBPRFHO-UHFFFAOYSA-N
XLogP8.98
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.71
LogP ≤ 58.98
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

[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl] 10-cyclopentyldecanoate
CID 19083460
[4-(5-nonylpyrimidin-2-yl)phenyl] 7-cyclopentylheptanoate
CID 19083607
[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidin-5-yl] octanoate
CID 139627052
[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
[2-[4-(4-octylphenyl)phenyl]pyrimidin-5-yl] (6R)-6-methyloctanoate
CID 18647361
[4-(5-octanoyloxypyrimidin-2-yl)phenyl] dodecanoate
CID 22399873
[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
CID 19866198
2-(4-heptylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine
CID 54214965
[2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate
CID 54124153
5-nonyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine
CID 19839661

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl] 7-cyclopentylheptanoate?
The IUPAC name of [2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl] 7-cyclopentylheptanoate (CID 19083468) is [2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl] 7-cyclopentylheptanoate.
What is the SMILES notation for [2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl] 7-cyclopentylheptanoate?
The canonical SMILES for [2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl] 7-cyclopentylheptanoate is CCCCCc1ccc(-c2ccc(-c3ncc(OC(=O)CCCCCCC4CCCC4)cn3)cc2)cc1.
What is the InChIKey of [2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl] 7-cyclopentylheptanoate?
The InChIKey is QMMGMKRXBPRFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O2/c1-2-3-6-11-27-16-18-28(19-17-27)29-20-22-30(23-21-29)33-34-24-31(25-35-33)37-32(36)15-8-5-4-7-12-26-13-9-10-14-26/h16-26H,2-15H2,1H3.
What are the key properties of [2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl] 7-cyclopentylheptanoate?
[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl] 7-cyclopentylheptanoate has a molecular weight of 498.71 g/mol, XLogP of 8.98, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl] 7-cyclopentylheptanoate is sourced from PubChem (CID 19083468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).