[4-[2-(4-nonoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyldecanoate

C36H50N2O3 — CID 70363824

IUPAC[4-[2-(4-nonoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyldecanoate
SMILESCCCCCCCCCOc1ccc(-c2ncc(-c3ccc(OC(=O)CCCCC(C)CCCC)cc3)cn2)cc1
InChIInChI=1S/C36H50N2O3/c1-4-6-8-9-10-11-14-26-40-33-22-20-31(21-23-33)36-37-27-32(28-38-36)30-18-24-34(25-19-30)41-35(39)17-13-12-16-29(3)15-7-5-2/h18-25,27-29H,4-17,26H2,1-3H3
InChIKeyDIFHBIROHKQXBM-UHFFFAOYSA-N
MW558.81 g/mol
LogP10.23
Rot. Bonds20

About [4-[2-(4-nonoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyldecanoate

[4-[2-(4-nonoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyldecanoate (PubChem CID 70363824) has the molecular formula C36H50N2O3 and a molecular weight of 558.81 g/mol. Its IUPAC name is [4-[2-(4-nonoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyldecanoate.

Molecular Properties

Compound Name[4-[2-(4-nonoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyldecanoate
PubChem CID70363824
Molecular FormulaC36H50N2O3
Molecular Weight558.81 g/mol
Exact Mass558.38
IUPAC Name[4-[2-(4-nonoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyldecanoate
SMILESCCCCCCCCCOc1ccc(-c2ncc(-c3ccc(OC(=O)CCCCC(C)CCCC)cc3)cn2)cc1
InChIInChI=1S/C36H50N2O3/c1-4-6-8-9-10-11-14-26-40-33-22-20-31(21-23-33)36-37-27-32(28-38-36)30-18-24-34(25-19-30)41-35(39)17-13-12-16-29(3)15-7-5-2/h18-25,27-29H,4-17,26H2,1-3H3
InChIKeyDIFHBIROHKQXBM-UHFFFAOYSA-N
XLogP10.23
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.81
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyloctanoate
CID 19866309
[4-[2-(4-octoxyphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
CID 19866324
[4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 5-methylheptanoate
CID 19866253
[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenyl] 6-methylnonanoate
CID 19866265
[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
CID 19866198
[4-(5-butoxypyrimidin-2-yl)phenyl] 6-methyloctanoate
CID 23180545
[2-(4-octoxyphenyl)pyrimidin-5-yl] dodecanoate
CID 23055866
[4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate
CID 19866201
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-methylhexanoate
CID 15745208
[4-(5-dodecoxypyrimidin-2-yl)phenyl] 4-methylhexanoate
CID 23180791
[4-[5-[(2S)-2-methylbutoxy]pyrimidin-2-yl]phenyl] undecanoate
CID 18611624
[4-[5-(4-hexoxybutoxy)pyrimidin-2-yl]phenyl] heptanoate
CID 139711500

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-nonoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyldecanoate?
The IUPAC name of [4-[2-(4-nonoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyldecanoate (CID 70363824) is [4-[2-(4-nonoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyldecanoate.
What is the SMILES notation for [4-[2-(4-nonoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyldecanoate?
The canonical SMILES for [4-[2-(4-nonoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyldecanoate is CCCCCCCCCOc1ccc(-c2ncc(-c3ccc(OC(=O)CCCCC(C)CCCC)cc3)cn2)cc1.
What is the InChIKey of [4-[2-(4-nonoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyldecanoate?
The InChIKey is DIFHBIROHKQXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N2O3/c1-4-6-8-9-10-11-14-26-40-33-22-20-31(21-23-33)36-37-27-32(28-38-36)30-18-24-34(25-19-30)41-35(39)17-13-12-16-29(3)15-7-5-2/h18-25,27-29H,4-17,26H2,1-3H3.
What are the key properties of [4-[2-(4-nonoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyldecanoate?
[4-[2-(4-nonoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyldecanoate has a molecular weight of 558.81 g/mol, XLogP of 10.23, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-nonoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyldecanoate is sourced from PubChem (CID 70363824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).