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

C22H30F2O5 — CID 118594081

IUPAC[2-fluoro-4-(5-fluoro-5-propyl-1,3-dioxan-2-yl)phenyl] 6-propyloxane-3-carboxylate
SMILESCCCC1CCC(C(=O)Oc2ccc(C3OCC(F)(CCC)CO3)cc2F)CO1
InChIInChI=1S/C22H30F2O5/c1-3-5-17-8-6-16(12-26-17)20(25)29-19-9-7-15(11-18(19)23)21-27-13-22(24,10-4-2)14-28-21/h7,9,11,16-17,21H,3-6,8,10,12-14H2,1-2H3
InChIKeyQYFINFKRGHCKHR-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.88
Rot. Bonds7

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

[2-fluoro-4-(5-fluoro-5-propyl-1,3-dioxan-2-yl)phenyl] 6-propyloxane-3-carboxylate (PubChem CID 118594081) has the molecular formula C22H30F2O5 and a molecular weight of 412.47 g/mol. Its IUPAC name is [2-fluoro-4-(5-fluoro-5-propyl-1,3-dioxan-2-yl)phenyl] 6-propyloxane-3-carboxylate.

Molecular Properties

Compound Name[2-fluoro-4-(5-fluoro-5-propyl-1,3-dioxan-2-yl)phenyl] 6-propyloxane-3-carboxylate
PubChem CID118594081
Molecular FormulaC22H30F2O5
Molecular Weight412.47 g/mol
Exact Mass412.21
IUPAC Name[2-fluoro-4-(5-fluoro-5-propyl-1,3-dioxan-2-yl)phenyl] 6-propyloxane-3-carboxylate
SMILESCCCC1CCC(C(=O)Oc2ccc(C3OCC(F)(CCC)CO3)cc2F)CO1
InChIInChI=1S/C22H30F2O5/c1-3-5-17-8-6-16(12-26-17)20(25)29-19-9-7-15(11-18(19)23)21-27-13-22(24,10-4-2)14-28-21/h7,9,11,16-17,21H,3-6,8,10,12-14H2,1-2H3
InChIKeyQYFINFKRGHCKHR-UHFFFAOYSA-N
XLogP4.88
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 ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

[2-fluoro-4-(5-fluoro-5-propyl-1,3-dioxan-2-yl)phenyl] 6-(4-ethylcyclohexyl)oxane-3-carboxylate
CID 118594208
5-fluoro-2-[3-fluoro-4-[2-(6-propyloxan-3-yl)ethyl]phenyl]-5-propyl-1,3-dioxane
CID 118594060
2-[4-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]phenyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118594158
2-[4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118594214
[3-fluoro-4-(6-propyloxan-3-yl)phenyl] 5-fluoro-5-propyl-1,3-dioxane-2-carboxylate
CID 118594022
2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118594178
2-[4-(4-ethoxycyclohexyl)-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118593933
5-fluoro-2-[3-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-5-propyl-1,3-dioxane
CID 118594159
2-[1,2-difluoro-2-[3-fluoro-4-(6-propyloxan-3-yl)phenyl]ethenyl]-5-fluoro-5-propyl-1,3-dioxane
CID 123910749
(4,5,6-trifluoro-7-propyl-9H-xanthen-3-yl) 4-(6-propyloxan-3-yl)cyclohexane-1-carboxylate
CID 118891427
2-[4-(4-ethoxycyclohexyl)phenyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118593949
(4-propylphenyl) 4-[2-(5-fluoro-5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexane-1-carboxylate
CID 118594091

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(5-fluoro-5-propyl-1,3-dioxan-2-yl)phenyl] 6-propyloxane-3-carboxylate?
The IUPAC name of [2-fluoro-4-(5-fluoro-5-propyl-1,3-dioxan-2-yl)phenyl] 6-propyloxane-3-carboxylate (CID 118594081) is [2-fluoro-4-(5-fluoro-5-propyl-1,3-dioxan-2-yl)phenyl] 6-propyloxane-3-carboxylate.
What is the SMILES notation for [2-fluoro-4-(5-fluoro-5-propyl-1,3-dioxan-2-yl)phenyl] 6-propyloxane-3-carboxylate?
The canonical SMILES for [2-fluoro-4-(5-fluoro-5-propyl-1,3-dioxan-2-yl)phenyl] 6-propyloxane-3-carboxylate is CCCC1CCC(C(=O)Oc2ccc(C3OCC(F)(CCC)CO3)cc2F)CO1.
What is the InChIKey of [2-fluoro-4-(5-fluoro-5-propyl-1,3-dioxan-2-yl)phenyl] 6-propyloxane-3-carboxylate?
The InChIKey is QYFINFKRGHCKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2O5/c1-3-5-17-8-6-16(12-26-17)20(25)29-19-9-7-15(11-18(19)23)21-27-13-22(24,10-4-2)14-28-21/h7,9,11,16-17,21H,3-6,8,10,12-14H2,1-2H3.
What are the key properties of [2-fluoro-4-(5-fluoro-5-propyl-1,3-dioxan-2-yl)phenyl] 6-propyloxane-3-carboxylate?
[2-fluoro-4-(5-fluoro-5-propyl-1,3-dioxan-2-yl)phenyl] 6-propyloxane-3-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(5-fluoro-5-propyl-1,3-dioxan-2-yl)phenyl] 6-propyloxane-3-carboxylate is sourced from PubChem (CID 118594081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).