[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl] 10-cyclopentyldecanoate

C36H48N2O2 — CID 19083460

IUPAC[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl] 10-cyclopentyldecanoate
SMILESCCCCCc1cnc(-c2ccc(-c3ccc(OC(=O)CCCCCCCCCC4CCCC4)cc3)cc2)nc1
InChIInChI=1S/C36H48N2O2/c1-2-3-9-17-30-27-37-36(38-28-30)33-21-19-31(20-22-33)32-23-25-34(26-24-32)40-35(39)18-11-8-6-4-5-7-10-14-29-15-12-13-16-29/h19-29H,2-18H2,1H3
InChIKeyMNWOCUATBDNIDD-UHFFFAOYSA-N
MW540.79 g/mol
LogP10.15
Rot. Bonds17

About [4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl] 10-cyclopentyldecanoate

[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl] 10-cyclopentyldecanoate (PubChem CID 19083460) has the molecular formula C36H48N2O2 and a molecular weight of 540.79 g/mol. Its IUPAC name is [4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl] 10-cyclopentyldecanoate.

Molecular Properties

Compound Name[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl] 10-cyclopentyldecanoate
PubChem CID19083460
Molecular FormulaC36H48N2O2
Molecular Weight540.79 g/mol
Exact Mass540.37
IUPAC Name[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl] 10-cyclopentyldecanoate
SMILESCCCCCc1cnc(-c2ccc(-c3ccc(OC(=O)CCCCCCCCCC4CCCC4)cc3)cc2)nc1
InChIInChI=1S/C36H48N2O2/c1-2-3-9-17-30-27-37-36(38-28-30)33-21-19-31(20-22-33)32-23-25-34(26-24-32)40-35(39)18-11-8-6-4-5-7-10-14-29-15-12-13-16-29/h19-29H,2-18H2,1H3
InChIKeyMNWOCUATBDNIDD-UHFFFAOYSA-N
XLogP10.15
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 510.15
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-(5-nonylpyrimidin-2-yl)phenyl] 7-cyclopentylheptanoate
CID 19083607
[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
5-pentyl-2-[4-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
CID 19739120
2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine
CID 19738955
2-[4-(6-cyclopropylhexoxy)phenyl]-5-decylpyrimidine
CID 14474593
[2-(4-dodecylphenyl)pyrimidin-5-yl] decanoate
CID 23055873
[2-(4-undecylphenyl)pyrimidin-5-yl] tridecanoate
CID 23055815

Frequently Asked Questions

What is the IUPAC name of [4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl] 10-cyclopentyldecanoate?
The IUPAC name of [4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl] 10-cyclopentyldecanoate (CID 19083460) is [4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl] 10-cyclopentyldecanoate.
What is the SMILES notation for [4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl] 10-cyclopentyldecanoate?
The canonical SMILES for [4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl] 10-cyclopentyldecanoate is CCCCCc1cnc(-c2ccc(-c3ccc(OC(=O)CCCCCCCCCC4CCCC4)cc3)cc2)nc1.
What is the InChIKey of [4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl] 10-cyclopentyldecanoate?
The InChIKey is MNWOCUATBDNIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N2O2/c1-2-3-9-17-30-27-37-36(38-28-30)33-21-19-31(20-22-33)32-23-25-34(26-24-32)40-35(39)18-11-8-6-4-5-7-10-14-29-15-12-13-16-29/h19-29H,2-18H2,1H3.
What are the key properties of [4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl] 10-cyclopentyldecanoate?
[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl] 10-cyclopentyldecanoate has a molecular weight of 540.79 g/mol, XLogP of 10.15, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl] 10-cyclopentyldecanoate is sourced from PubChem (CID 19083460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).