4-[4-(5-octoxypyrimidin-2-yl)phenoxy]butan-2-yl butanoate

C26H38N2O4 — CID 19823074

IUPAC4-[4-(5-octoxypyrimidin-2-yl)phenoxy]butan-2-yl butanoate
SMILESCCCCCCCCOc1cnc(-c2ccc(OCCC(C)OC(=O)CCC)cc2)nc1
InChIInChI=1S/C26H38N2O4/c1-4-6-7-8-9-10-17-30-24-19-27-26(28-20-24)22-12-14-23(15-13-22)31-18-16-21(3)32-25(29)11-5-2/h12-15,19-21H,4-11,16-18H2,1-3H3
InChIKeyPCBAZEXZVCDKHE-UHFFFAOYSA-N
MW442.60 g/mol
LogP6.38
Rot. Bonds16

About 4-[4-(5-octoxypyrimidin-2-yl)phenoxy]butan-2-yl butanoate

4-[4-(5-octoxypyrimidin-2-yl)phenoxy]butan-2-yl butanoate (PubChem CID 19823074) has the molecular formula C26H38N2O4 and a molecular weight of 442.60 g/mol. Its IUPAC name is 4-[4-(5-octoxypyrimidin-2-yl)phenoxy]butan-2-yl butanoate.

Molecular Properties

Compound Name4-[4-(5-octoxypyrimidin-2-yl)phenoxy]butan-2-yl butanoate
PubChem CID19823074
Molecular FormulaC26H38N2O4
Molecular Weight442.60 g/mol
Exact Mass442.28
IUPAC Name4-[4-(5-octoxypyrimidin-2-yl)phenoxy]butan-2-yl butanoate
SMILESCCCCCCCCOc1cnc(-c2ccc(OCCC(C)OC(=O)CCC)cc2)nc1
InChIInChI=1S/C26H38N2O4/c1-4-6-7-8-9-10-17-30-24-19-27-26(28-20-24)22-12-14-23(15-13-22)31-18-16-21(3)32-25(29)11-5-2/h12-15,19-21H,4-11,16-18H2,1-3H3
InChIKeyPCBAZEXZVCDKHE-UHFFFAOYSA-N
XLogP6.38
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-(4-tridecoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate
CID 19866142
[4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] [(2R)-octan-2-yl] carbonate
CID 18647369
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
[4-(1-butanoyloxyethyl)phenyl] 2-(4-octoxyphenyl)pyrimidine-5-carboxylate
CID 67947830
[4-(5-dodecoxypyrimidin-2-yl)phenyl] 4-methylhexanoate
CID 23180791
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
4-[4-(5-octyl-2-pyridinyl)phenoxy]butan-2-yl pentanoate
CID 19822985
[2-(4-octoxyphenyl)pyrimidin-5-yl] dodecanoate
CID 23055866
5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine
CID 19869285
5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine
CID 14496398
6-[2-(4-hexoxyphenyl)pyrimidin-5-yl]oxyhexan-1-ol
CID 18977783
[(2S,4S)-4-[4-(5-decylpyrimidin-2-yl)phenoxy]pentan-2-yl] butanoate
CID 57177392

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-octoxypyrimidin-2-yl)phenoxy]butan-2-yl butanoate?
The IUPAC name of 4-[4-(5-octoxypyrimidin-2-yl)phenoxy]butan-2-yl butanoate (CID 19823074) is 4-[4-(5-octoxypyrimidin-2-yl)phenoxy]butan-2-yl butanoate.
What is the SMILES notation for 4-[4-(5-octoxypyrimidin-2-yl)phenoxy]butan-2-yl butanoate?
The canonical SMILES for 4-[4-(5-octoxypyrimidin-2-yl)phenoxy]butan-2-yl butanoate is CCCCCCCCOc1cnc(-c2ccc(OCCC(C)OC(=O)CCC)cc2)nc1.
What is the InChIKey of 4-[4-(5-octoxypyrimidin-2-yl)phenoxy]butan-2-yl butanoate?
The InChIKey is PCBAZEXZVCDKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O4/c1-4-6-7-8-9-10-17-30-24-19-27-26(28-20-24)22-12-14-23(15-13-22)31-18-16-21(3)32-25(29)11-5-2/h12-15,19-21H,4-11,16-18H2,1-3H3.
What are the key properties of 4-[4-(5-octoxypyrimidin-2-yl)phenoxy]butan-2-yl butanoate?
4-[4-(5-octoxypyrimidin-2-yl)phenoxy]butan-2-yl butanoate has a molecular weight of 442.60 g/mol, XLogP of 6.38, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-octoxypyrimidin-2-yl)phenoxy]butan-2-yl butanoate is sourced from PubChem (CID 19823074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).