[2-(4-octoxyphenyl)pyrimidin-5-yl] dodecanoate

C30H46N2O3 — CID 23055866

IUPAC[2-(4-octoxyphenyl)pyrimidin-5-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1cnc(-c2ccc(OCCCCCCCC)cc2)nc1
InChIInChI=1S/C30H46N2O3/c1-3-5-7-9-11-12-13-14-16-18-29(33)35-28-24-31-30(32-25-28)26-19-21-27(22-20-26)34-23-17-15-10-8-6-4-2/h19-22,24-25H,3-18,23H2,1-2H3
InChIKeyPFRNSOISHJANMH-UHFFFAOYSA-N
MW482.71 g/mol
LogP8.71
Rot. Bonds20

About [2-(4-octoxyphenyl)pyrimidin-5-yl] dodecanoate

[2-(4-octoxyphenyl)pyrimidin-5-yl] dodecanoate (PubChem CID 23055866) has the molecular formula C30H46N2O3 and a molecular weight of 482.71 g/mol. Its IUPAC name is [2-(4-octoxyphenyl)pyrimidin-5-yl] dodecanoate.

Molecular Properties

Compound Name[2-(4-octoxyphenyl)pyrimidin-5-yl] dodecanoate
PubChem CID23055866
Molecular FormulaC30H46N2O3
Molecular Weight482.71 g/mol
Exact Mass482.35
IUPAC Name[2-(4-octoxyphenyl)pyrimidin-5-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1cnc(-c2ccc(OCCCCCCCC)cc2)nc1
InChIInChI=1S/C30H46N2O3/c1-3-5-7-9-11-12-13-14-16-18-29(33)35-28-24-31-30(32-25-28)26-19-21-27(22-20-26)34-23-17-15-10-8-6-4-2/h19-22,24-25H,3-18,23H2,1-2H3
InChIKeyPFRNSOISHJANMH-UHFFFAOYSA-N
XLogP8.71
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-octanoyloxypyrimidin-2-yl)phenyl] dodecanoate
CID 22399873
[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-[2-(4-nonoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyldecanoate
CID 70363824
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyloctanoate
CID 19866309
[4-[2-(4-octoxyphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
CID 19866324
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
[4-(5-dodecoxypyrimidin-2-yl)phenyl] 4-methylhexanoate
CID 23180791
[4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 5-methylheptanoate
CID 19866253
[4-[5-[(2S)-2-methylbutoxy]pyrimidin-2-yl]phenyl] undecanoate
CID 18611624

Frequently Asked Questions

What is the IUPAC name of [2-(4-octoxyphenyl)pyrimidin-5-yl] dodecanoate?
The IUPAC name of [2-(4-octoxyphenyl)pyrimidin-5-yl] dodecanoate (CID 23055866) is [2-(4-octoxyphenyl)pyrimidin-5-yl] dodecanoate.
What is the SMILES notation for [2-(4-octoxyphenyl)pyrimidin-5-yl] dodecanoate?
The canonical SMILES for [2-(4-octoxyphenyl)pyrimidin-5-yl] dodecanoate is CCCCCCCCCCCC(=O)Oc1cnc(-c2ccc(OCCCCCCCC)cc2)nc1.
What is the InChIKey of [2-(4-octoxyphenyl)pyrimidin-5-yl] dodecanoate?
The InChIKey is PFRNSOISHJANMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O3/c1-3-5-7-9-11-12-13-14-16-18-29(33)35-28-24-31-30(32-25-28)26-19-21-27(22-20-26)34-23-17-15-10-8-6-4-2/h19-22,24-25H,3-18,23H2,1-2H3.
What are the key properties of [2-(4-octoxyphenyl)pyrimidin-5-yl] dodecanoate?
[2-(4-octoxyphenyl)pyrimidin-5-yl] dodecanoate has a molecular weight of 482.71 g/mol, XLogP of 8.71, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-octoxyphenyl)pyrimidin-5-yl] dodecanoate is sourced from PubChem (CID 23055866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).