[4-(2-octoxypyrimidin-5-yl)phenyl] (4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C26H36N2O5 — CID 14669862

IUPAC[4-(2-octoxypyrimidin-5-yl)phenyl] (4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCCCCCCCCOc1ncc(-c2ccc(OC(=O)[C@@H]3OC(C)(C)O[C@@H]3CC)cc2)cn1
InChIInChI=1S/C26H36N2O5/c1-5-7-8-9-10-11-16-30-25-27-17-20(18-28-25)19-12-14-21(15-13-19)31-24(29)23-22(6-2)32-26(3,4)33-23/h12-15,17-18,22-23H,5-11,16H2,1-4H3/t22-,23-/m1/s1
InChIKeyCJHZSGRPOAGNFL-DHIUTWEWSA-N
MW456.58 g/mol
LogP5.72
Rot. Bonds12

About [4-(2-octoxypyrimidin-5-yl)phenyl] (4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate

[4-(2-octoxypyrimidin-5-yl)phenyl] (4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 14669862) has the molecular formula C26H36N2O5 and a molecular weight of 456.58 g/mol. Its IUPAC name is [4-(2-octoxypyrimidin-5-yl)phenyl] (4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Name[4-(2-octoxypyrimidin-5-yl)phenyl] (4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID14669862
Molecular FormulaC26H36N2O5
Molecular Weight456.58 g/mol
Exact Mass456.26
IUPAC Name[4-(2-octoxypyrimidin-5-yl)phenyl] (4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCCCCCCCCOc1ncc(-c2ccc(OC(=O)[C@@H]3OC(C)(C)O[C@@H]3CC)cc2)cn1
InChIInChI=1S/C26H36N2O5/c1-5-7-8-9-10-11-16-30-25-27-17-20(18-28-25)19-12-14-21(15-13-19)31-24(29)23-22(6-2)32-26(3,4)33-23/h12-15,17-18,22-23H,5-11,16H2,1-4H3/t22-,23-/m1/s1
InChIKeyCJHZSGRPOAGNFL-DHIUTWEWSA-N
XLogP5.72
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-(2-octoxypyrimidin-5-yl)phenyl] (4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate with MolForge

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Related Compounds

[2-(4-octoxyphenyl)pyrimidin-5-yl] 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 19013847
5-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-octoxypyrimidine
CID 14744809
[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] 2,3-difluoro-4-methoxybenzoate
CID 59928940
[4-(2-octoxypyrimidin-5-yl)phenyl] (2S,3R)-3-chloro-2-methylundecanoate
CID 67941444
[4-(2-octoxypyrimidin-5-yl)phenyl] trifluoromethanesulfonate
CID 23238465
[4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 19039019
ethyl-dimethyl-[6-[4-(2-octoxypyrimidin-5-yl)phenoxy]hexyl]silane
CID 18964605
[4-[5-(5-octoxypyrazin-2-yl)-2-pyridinyl]phenyl] (2R,3R)-3-propyloxirane-2-carboxylate
CID 22860528
5-[4-(7-methyloctoxy)phenyl]-2-nonoxypyrimidine
CID 67864487
[4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-propyloxirane-2-carboxylate
CID 139647567

Frequently Asked Questions

What is the IUPAC name of [4-(2-octoxypyrimidin-5-yl)phenyl] (4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of [4-(2-octoxypyrimidin-5-yl)phenyl] (4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 14669862) is [4-(2-octoxypyrimidin-5-yl)phenyl] (4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for [4-(2-octoxypyrimidin-5-yl)phenyl] (4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for [4-(2-octoxypyrimidin-5-yl)phenyl] (4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate is CCCCCCCCOc1ncc(-c2ccc(OC(=O)[C@@H]3OC(C)(C)O[C@@H]3CC)cc2)cn1.
What is the InChIKey of [4-(2-octoxypyrimidin-5-yl)phenyl] (4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is CJHZSGRPOAGNFL-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H36N2O5/c1-5-7-8-9-10-11-16-30-25-27-17-20(18-28-25)19-12-14-21(15-13-19)31-24(29)23-22(6-2)32-26(3,4)33-23/h12-15,17-18,22-23H,5-11,16H2,1-4H3/t22-,23-/m1/s1.
What are the key properties of [4-(2-octoxypyrimidin-5-yl)phenyl] (4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
[4-(2-octoxypyrimidin-5-yl)phenyl] (4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 456.58 g/mol, XLogP of 5.72, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-octoxypyrimidin-5-yl)phenyl] (4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 14669862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).