[4-(5-octanoyloxypyrimidin-2-yl)phenyl] dodecanoate

C30H44N2O4 — CID 22399873

IUPAC[4-(5-octanoyloxypyrimidin-2-yl)phenyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1ccc(-c2ncc(OC(=O)CCCCCCC)cn2)cc1
InChIInChI=1S/C30H44N2O4/c1-3-5-7-9-10-11-12-14-16-17-28(33)35-26-21-19-25(20-22-26)30-31-23-27(24-32-30)36-29(34)18-15-13-8-6-4-2/h19-24H,3-18H2,1-2H3
InChIKeyMPVMNCOSDSINQF-UHFFFAOYSA-N
MW496.69 g/mol
LogP8.24
Rot. Bonds19

About [4-(5-octanoyloxypyrimidin-2-yl)phenyl] dodecanoate

[4-(5-octanoyloxypyrimidin-2-yl)phenyl] dodecanoate (PubChem CID 22399873) has the molecular formula C30H44N2O4 and a molecular weight of 496.69 g/mol. Its IUPAC name is [4-(5-octanoyloxypyrimidin-2-yl)phenyl] dodecanoate.

Molecular Properties

Compound Name[4-(5-octanoyloxypyrimidin-2-yl)phenyl] dodecanoate
PubChem CID22399873
Molecular FormulaC30H44N2O4
Molecular Weight496.69 g/mol
Exact Mass496.33
IUPAC Name[4-(5-octanoyloxypyrimidin-2-yl)phenyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1ccc(-c2ncc(OC(=O)CCCCCCC)cn2)cc1
InChIInChI=1S/C30H44N2O4/c1-3-5-7-9-10-11-12-14-16-17-28(33)35-26-21-19-25(20-22-26)30-31-23-27(24-32-30)36-29(34)18-15-13-8-6-4-2/h19-24H,3-18H2,1-2H3
InChIKeyMPVMNCOSDSINQF-UHFFFAOYSA-N
XLogP8.24
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[2-(4-octoxyphenyl)pyrimidin-5-yl] dodecanoate
CID 23055866
[4-[5-(4-hexoxybutoxy)pyrimidin-2-yl]phenyl] heptanoate
CID 139711500
[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
[4-[5-[(2S)-2-methylbutoxy]pyrimidin-2-yl]phenyl] undecanoate
CID 18611624
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
[4-(5-butoxypyrimidin-2-yl)phenyl] 6-methyloctanoate
CID 23180545
[4-(5-dodecoxypyrimidin-2-yl)phenyl] 4-methylhexanoate
CID 23180791
[2-[4-(4-octylphenyl)phenyl]pyrimidin-5-yl] (6R)-6-methyloctanoate
CID 18647361
[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidin-5-yl] octanoate
CID 139627052

Frequently Asked Questions

What is the IUPAC name of [4-(5-octanoyloxypyrimidin-2-yl)phenyl] dodecanoate?
The IUPAC name of [4-(5-octanoyloxypyrimidin-2-yl)phenyl] dodecanoate (CID 22399873) is [4-(5-octanoyloxypyrimidin-2-yl)phenyl] dodecanoate.
What is the SMILES notation for [4-(5-octanoyloxypyrimidin-2-yl)phenyl] dodecanoate?
The canonical SMILES for [4-(5-octanoyloxypyrimidin-2-yl)phenyl] dodecanoate is CCCCCCCCCCCC(=O)Oc1ccc(-c2ncc(OC(=O)CCCCCCC)cn2)cc1.
What is the InChIKey of [4-(5-octanoyloxypyrimidin-2-yl)phenyl] dodecanoate?
The InChIKey is MPVMNCOSDSINQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O4/c1-3-5-7-9-10-11-12-14-16-17-28(33)35-26-21-19-25(20-22-26)30-31-23-27(24-32-30)36-29(34)18-15-13-8-6-4-2/h19-24H,3-18H2,1-2H3.
What are the key properties of [4-(5-octanoyloxypyrimidin-2-yl)phenyl] dodecanoate?
[4-(5-octanoyloxypyrimidin-2-yl)phenyl] dodecanoate has a molecular weight of 496.69 g/mol, XLogP of 8.24, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-octanoyloxypyrimidin-2-yl)phenyl] dodecanoate is sourced from PubChem (CID 22399873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).