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

C31H46N2O2 — CID 19083607

IUPAC[4-(5-nonylpyrimidin-2-yl)phenyl] 7-cyclopentylheptanoate
SMILESCCCCCCCCCc1cnc(-c2ccc(OC(=O)CCCCCCC3CCCC3)cc2)nc1
InChIInChI=1S/C31H46N2O2/c1-2-3-4-5-6-7-11-18-27-24-32-31(33-25-27)28-20-22-29(23-21-28)35-30(34)19-12-9-8-10-15-26-16-13-14-17-26/h20-26H,2-19H2,1H3
InChIKeyWRHGUFFHNLLOOE-UHFFFAOYSA-N
MW478.72 g/mol
LogP8.87
Rot. Bonds17

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

[4-(5-nonylpyrimidin-2-yl)phenyl] 7-cyclopentylheptanoate (PubChem CID 19083607) has the molecular formula C31H46N2O2 and a molecular weight of 478.72 g/mol. Its IUPAC name is [4-(5-nonylpyrimidin-2-yl)phenyl] 7-cyclopentylheptanoate.

Molecular Properties

Compound Name[4-(5-nonylpyrimidin-2-yl)phenyl] 7-cyclopentylheptanoate
PubChem CID19083607
Molecular FormulaC31H46N2O2
Molecular Weight478.72 g/mol
Exact Mass478.36
IUPAC Name[4-(5-nonylpyrimidin-2-yl)phenyl] 7-cyclopentylheptanoate
SMILESCCCCCCCCCc1cnc(-c2ccc(OC(=O)CCCCCCC3CCCC3)cc2)nc1
InChIInChI=1S/C31H46N2O2/c1-2-3-4-5-6-7-11-18-27-24-32-31(33-25-27)28-20-22-29(23-21-28)35-30(34)19-12-9-8-10-15-26-16-13-14-17-26/h20-26H,2-19H2,1H3
InChIKeyWRHGUFFHNLLOOE-UHFFFAOYSA-N
XLogP8.87
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.72
LogP ≤ 58.87
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

[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl] 10-cyclopentyldecanoate
CID 19083460
[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl] 7-cyclopentylheptanoate
CID 19083468
[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidin-5-yl] octanoate
CID 139627052
[4-[5-(8-cyclopentyloctyl)pyrimidin-2-yl]phenyl] (2R)-2-(trifluoromethyl)octanoate
CID 70180224
[4-(5-octylpyrimidin-2-yl)phenyl] 4-[(1R,2S)-2-cyclopropylcyclopropyl]butanoate
CID 177438100
[4-(5-decylpyrimidin-2-yl)phenyl] 3-pentoxypropanoate
CID 19807814
2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine
CID 19739016
2-[4-(6-cyclopropylhexoxy)phenyl]-5-decylpyrimidine
CID 14474593
2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine
CID 19738955
[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

Frequently Asked Questions

What is the IUPAC name of [4-(5-nonylpyrimidin-2-yl)phenyl] 7-cyclopentylheptanoate?
The IUPAC name of [4-(5-nonylpyrimidin-2-yl)phenyl] 7-cyclopentylheptanoate (CID 19083607) is [4-(5-nonylpyrimidin-2-yl)phenyl] 7-cyclopentylheptanoate.
What is the SMILES notation for [4-(5-nonylpyrimidin-2-yl)phenyl] 7-cyclopentylheptanoate?
The canonical SMILES for [4-(5-nonylpyrimidin-2-yl)phenyl] 7-cyclopentylheptanoate is CCCCCCCCCc1cnc(-c2ccc(OC(=O)CCCCCCC3CCCC3)cc2)nc1.
What is the InChIKey of [4-(5-nonylpyrimidin-2-yl)phenyl] 7-cyclopentylheptanoate?
The InChIKey is WRHGUFFHNLLOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2O2/c1-2-3-4-5-6-7-11-18-27-24-32-31(33-25-27)28-20-22-29(23-21-28)35-30(34)19-12-9-8-10-15-26-16-13-14-17-26/h20-26H,2-19H2,1H3.
What are the key properties of [4-(5-nonylpyrimidin-2-yl)phenyl] 7-cyclopentylheptanoate?
[4-(5-nonylpyrimidin-2-yl)phenyl] 7-cyclopentylheptanoate has a molecular weight of 478.72 g/mol, XLogP of 8.87, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-nonylpyrimidin-2-yl)phenyl] 7-cyclopentylheptanoate is sourced from PubChem (CID 19083607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).