[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyloctanoate

C31H40N2O3 — CID 19866309

IUPAC[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyloctanoate
SMILESCCCCCCOc1ccc(-c2ncc(-c3ccc(OC(=O)CCCCC(C)CC)cc3)cn2)cc1
InChIInChI=1S/C31H40N2O3/c1-4-6-7-10-21-35-28-17-15-26(16-18-28)31-32-22-27(23-33-31)25-13-19-29(20-14-25)36-30(34)12-9-8-11-24(3)5-2/h13-20,22-24H,4-12,21H2,1-3H3
InChIKeyXWBXQKRFALYTJT-UHFFFAOYSA-N
MW488.67 g/mol
LogP8.28
Rot. Bonds15

About [4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyloctanoate

[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyloctanoate (PubChem CID 19866309) has the molecular formula C31H40N2O3 and a molecular weight of 488.67 g/mol. Its IUPAC name is [4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyloctanoate.

Molecular Properties

Compound Name[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyloctanoate
PubChem CID19866309
Molecular FormulaC31H40N2O3
Molecular Weight488.67 g/mol
Exact Mass488.30
IUPAC Name[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyloctanoate
SMILESCCCCCCOc1ccc(-c2ncc(-c3ccc(OC(=O)CCCCC(C)CC)cc3)cn2)cc1
InChIInChI=1S/C31H40N2O3/c1-4-6-7-10-21-35-28-17-15-26(16-18-28)31-32-22-27(23-33-31)25-13-19-29(20-14-25)36-30(34)12-9-8-11-24(3)5-2/h13-20,22-24H,4-12,21H2,1-3H3
InChIKeyXWBXQKRFALYTJT-UHFFFAOYSA-N
XLogP8.28
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 58.28
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-octoxyphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
CID 19866324
[4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 5-methylheptanoate
CID 19866253
[4-[2-(4-nonoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyldecanoate
CID 70363824
[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
CID 19866198
[4-(5-butoxypyrimidin-2-yl)phenyl] 6-methyloctanoate
CID 23180545
[4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate
CID 19866201
[4-(5-dodecoxypyrimidin-2-yl)phenyl] 4-methylhexanoate
CID 23180791
[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenyl] 6-methylnonanoate
CID 19866265
[4-(5-nonoxy-2-pyridinyl)phenyl] 6-methyloctanoate
CID 23181048
[4-[5-[(2S)-2-methylbutoxy]pyrimidin-2-yl]phenyl] undecanoate
CID 18611624
[2-[4-(4-octylphenyl)phenyl]pyrimidin-5-yl] (6R)-6-methyloctanoate
CID 18647361
[2-(4-octoxyphenyl)pyrimidin-5-yl] dodecanoate
CID 23055866

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyloctanoate?
The IUPAC name of [4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyloctanoate (CID 19866309) is [4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyloctanoate.
What is the SMILES notation for [4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyloctanoate?
The canonical SMILES for [4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyloctanoate is CCCCCCOc1ccc(-c2ncc(-c3ccc(OC(=O)CCCCC(C)CC)cc3)cn2)cc1.
What is the InChIKey of [4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyloctanoate?
The InChIKey is XWBXQKRFALYTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O3/c1-4-6-7-10-21-35-28-17-15-26(16-18-28)31-32-22-27(23-33-31)25-13-19-29(20-14-25)36-30(34)12-9-8-11-24(3)5-2/h13-20,22-24H,4-12,21H2,1-3H3.
What are the key properties of [4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyloctanoate?
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyloctanoate has a molecular weight of 488.67 g/mol, XLogP of 8.28, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyloctanoate is sourced from PubChem (CID 19866309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).