[3-fluoro-4-(6-propyloxan-3-yl)phenyl] 5-fluoro-5-propyl-1,3-dioxane-2-carboxylate

C22H30F2O5 — CID 118594022

IUPAC[3-fluoro-4-(6-propyloxan-3-yl)phenyl] 5-fluoro-5-propyl-1,3-dioxane-2-carboxylate
SMILESCCCC1CCC(c2ccc(OC(=O)C3OCC(F)(CCC)CO3)cc2F)CO1
InChIInChI=1S/C22H30F2O5/c1-3-5-16-7-6-15(12-26-16)18-9-8-17(11-19(18)23)29-20(25)21-27-13-22(24,10-4-2)14-28-21/h8-9,11,15-16,21H,3-7,10,12-14H2,1-2H3
InChIKeyXHPYVLNLGLTSJJ-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.68
Rot. Bonds7

About [3-fluoro-4-(6-propyloxan-3-yl)phenyl] 5-fluoro-5-propyl-1,3-dioxane-2-carboxylate

[3-fluoro-4-(6-propyloxan-3-yl)phenyl] 5-fluoro-5-propyl-1,3-dioxane-2-carboxylate (PubChem CID 118594022) has the molecular formula C22H30F2O5 and a molecular weight of 412.47 g/mol. Its IUPAC name is [3-fluoro-4-(6-propyloxan-3-yl)phenyl] 5-fluoro-5-propyl-1,3-dioxane-2-carboxylate.

Molecular Properties

Compound Name[3-fluoro-4-(6-propyloxan-3-yl)phenyl] 5-fluoro-5-propyl-1,3-dioxane-2-carboxylate
PubChem CID118594022
Molecular FormulaC22H30F2O5
Molecular Weight412.47 g/mol
Exact Mass412.21
IUPAC Name[3-fluoro-4-(6-propyloxan-3-yl)phenyl] 5-fluoro-5-propyl-1,3-dioxane-2-carboxylate
SMILESCCCC1CCC(c2ccc(OC(=O)C3OCC(F)(CCC)CO3)cc2F)CO1
InChIInChI=1S/C22H30F2O5/c1-3-5-16-7-6-15(12-26-16)18-9-8-17(11-19(18)23)29-20(25)21-27-13-22(24,10-4-2)14-28-21/h8-9,11,15-16,21H,3-7,10,12-14H2,1-2H3
InChIKeyXHPYVLNLGLTSJJ-UHFFFAOYSA-N
XLogP4.68
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-fluoro-4-(6-propyloxan-3-yl)phenyl] 5-fluoro-5-propyl-1,3-dioxane-2-carboxylate with MolForge

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Related Compounds

2-[1,2-difluoro-2-[3-fluoro-4-(6-propyloxan-3-yl)phenyl]ethenyl]-5-fluoro-5-propyl-1,3-dioxane
CID 123910749
5-(2-fluoro-4-methoxyphenyl)-2-propyloxane
CID 144733899
[2-fluoro-4-(5-fluoro-5-propyl-1,3-dioxan-2-yl)phenyl] 6-propyloxane-3-carboxylate
CID 118594081
5-fluoro-2-[3-fluoro-4-[2-(6-propyloxan-3-yl)ethyl]phenyl]-5-propyl-1,3-dioxane
CID 118594060
2-[4-(4-ethoxycyclohexyl)-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118593933
5-(4-ethoxy-2,3-difluorophenyl)-2-propyloxane
CID 20581932
5-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-2-pentyloxane
CID 126765182
(4-propylphenyl) 4-[2-(5-fluoro-5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexane-1-carboxylate
CID 118594091
5-[4-(2,3-difluoro-4-propoxyphenyl)-2-fluorophenyl]-2-propyloxane
CID 126764610
[4-[4-[1,1-difluoroethoxy(difluoro)methyl]cyclohexyl]-3-fluorophenyl] 4-(5-propyloxan-2-yl)cyclohexane-1-carboxylate
CID 162561142
[3-fluoro-4-(trifluoromethyl)phenyl] 5-propyloxolane-2-carboxylate
CID 58555608
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyloxane
CID 67733391

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(6-propyloxan-3-yl)phenyl] 5-fluoro-5-propyl-1,3-dioxane-2-carboxylate?
The IUPAC name of [3-fluoro-4-(6-propyloxan-3-yl)phenyl] 5-fluoro-5-propyl-1,3-dioxane-2-carboxylate (CID 118594022) is [3-fluoro-4-(6-propyloxan-3-yl)phenyl] 5-fluoro-5-propyl-1,3-dioxane-2-carboxylate.
What is the SMILES notation for [3-fluoro-4-(6-propyloxan-3-yl)phenyl] 5-fluoro-5-propyl-1,3-dioxane-2-carboxylate?
The canonical SMILES for [3-fluoro-4-(6-propyloxan-3-yl)phenyl] 5-fluoro-5-propyl-1,3-dioxane-2-carboxylate is CCCC1CCC(c2ccc(OC(=O)C3OCC(F)(CCC)CO3)cc2F)CO1.
What is the InChIKey of [3-fluoro-4-(6-propyloxan-3-yl)phenyl] 5-fluoro-5-propyl-1,3-dioxane-2-carboxylate?
The InChIKey is XHPYVLNLGLTSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2O5/c1-3-5-16-7-6-15(12-26-16)18-9-8-17(11-19(18)23)29-20(25)21-27-13-22(24,10-4-2)14-28-21/h8-9,11,15-16,21H,3-7,10,12-14H2,1-2H3.
What are the key properties of [3-fluoro-4-(6-propyloxan-3-yl)phenyl] 5-fluoro-5-propyl-1,3-dioxane-2-carboxylate?
[3-fluoro-4-(6-propyloxan-3-yl)phenyl] 5-fluoro-5-propyl-1,3-dioxane-2-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(6-propyloxan-3-yl)phenyl] 5-fluoro-5-propyl-1,3-dioxane-2-carboxylate is sourced from PubChem (CID 118594022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).