[2-(4-octoxyphenyl)pyrimidin-5-yl] 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C26H34N2O5 — CID 19013847

IUPAC[2-(4-octoxyphenyl)pyrimidin-5-yl] 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESC=CC1OC(C)(C)OC1C(=O)Oc1cnc(-c2ccc(OCCCCCCCC)cc2)nc1
InChIInChI=1S/C26H34N2O5/c1-5-7-8-9-10-11-16-30-20-14-12-19(13-15-20)24-27-17-21(18-28-24)31-25(29)23-22(6-2)32-26(3,4)33-23/h6,12-15,17-18,22-23H,2,5,7-11,16H2,1,3-4H3
InChIKeyMQUDTRDGHXFZDG-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.49
Rot. Bonds12

About [2-(4-octoxyphenyl)pyrimidin-5-yl] 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate

[2-(4-octoxyphenyl)pyrimidin-5-yl] 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 19013847) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is [2-(4-octoxyphenyl)pyrimidin-5-yl] 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Name[2-(4-octoxyphenyl)pyrimidin-5-yl] 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID19013847
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Name[2-(4-octoxyphenyl)pyrimidin-5-yl] 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESC=CC1OC(C)(C)OC1C(=O)Oc1cnc(-c2ccc(OCCCCCCCC)cc2)nc1
InChIInChI=1S/C26H34N2O5/c1-5-7-8-9-10-11-16-30-20-14-12-19(13-15-20)24-27-17-21(18-28-24)31-25(29)23-22(6-2)32-26(3,4)33-23/h6,12-15,17-18,22-23H,2,5,7-11,16H2,1,3-4H3
InChIKeyMQUDTRDGHXFZDG-UHFFFAOYSA-N
XLogP5.49
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-octoxybenzoyl)oxyphenyl] (5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 57037355
[4-(4-octoxybenzoyl)oxyphenyl] 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 19013850
[4-(2-octoxypyrimidin-5-yl)phenyl] (4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 14669862
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
[2-(4-octoxyphenyl)pyrimidin-5-yl] dodecanoate
CID 23055866
2-[4-(4-decoxyphenyl)phenyl]pyrimidin-5-ol
CID 139654815
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
[2-(4-decoxyphenyl)pyrimidin-5-yl] 2-methylbutanoate
CID 19843796
2-(4-heptoxyphenyl)pyrimidine-5-carboxamide
CID 14745788
[4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-methyloxirane-2-carboxylate
CID 54484152
[4-(4-octadecoxyphenyl)phenyl] prop-2-enoate
CID 122382243

Frequently Asked Questions

What is the IUPAC name of [2-(4-octoxyphenyl)pyrimidin-5-yl] 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of [2-(4-octoxyphenyl)pyrimidin-5-yl] 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 19013847) is [2-(4-octoxyphenyl)pyrimidin-5-yl] 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for [2-(4-octoxyphenyl)pyrimidin-5-yl] 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for [2-(4-octoxyphenyl)pyrimidin-5-yl] 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate is C=CC1OC(C)(C)OC1C(=O)Oc1cnc(-c2ccc(OCCCCCCCC)cc2)nc1.
What is the InChIKey of [2-(4-octoxyphenyl)pyrimidin-5-yl] 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is MQUDTRDGHXFZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-5-7-8-9-10-11-16-30-20-14-12-19(13-15-20)24-27-17-21(18-28-24)31-25(29)23-22(6-2)32-26(3,4)33-23/h6,12-15,17-18,22-23H,2,5,7-11,16H2,1,3-4H3.
What are the key properties of [2-(4-octoxyphenyl)pyrimidin-5-yl] 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
[2-(4-octoxyphenyl)pyrimidin-5-yl] 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 5.49, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-octoxyphenyl)pyrimidin-5-yl] 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 19013847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).