[4-(difluoromethoxy)-3,5-difluorophenyl] 5-ethoxy-1,3-dioxane-2-carboxylate

C14H14F4O6 — CID 54525343

IUPAC[4-(difluoromethoxy)-3,5-difluorophenyl] 5-ethoxy-1,3-dioxane-2-carboxylate
SMILESCCOC1COC(C(=O)Oc2cc(F)c(OC(F)F)c(F)c2)OC1
InChIInChI=1S/C14H14F4O6/c1-2-20-8-5-21-13(22-6-8)12(19)23-7-3-9(15)11(10(16)4-7)24-14(17)18/h3-4,8,13-14H,2,5-6H2,1H3
InChIKeyYSSQZOFZORIGML-UHFFFAOYSA-N
MW354.25 g/mol
LogP2.25
Rot. Bonds6

About [4-(difluoromethoxy)-3,5-difluorophenyl] 5-ethoxy-1,3-dioxane-2-carboxylate

[4-(difluoromethoxy)-3,5-difluorophenyl] 5-ethoxy-1,3-dioxane-2-carboxylate (PubChem CID 54525343) has the molecular formula C14H14F4O6 and a molecular weight of 354.25 g/mol. Its IUPAC name is [4-(difluoromethoxy)-3,5-difluorophenyl] 5-ethoxy-1,3-dioxane-2-carboxylate.

Molecular Properties

Compound Name[4-(difluoromethoxy)-3,5-difluorophenyl] 5-ethoxy-1,3-dioxane-2-carboxylate
PubChem CID54525343
Molecular FormulaC14H14F4O6
Molecular Weight354.25 g/mol
Exact Mass354.07
IUPAC Name[4-(difluoromethoxy)-3,5-difluorophenyl] 5-ethoxy-1,3-dioxane-2-carboxylate
SMILESCCOC1COC(C(=O)Oc2cc(F)c(OC(F)F)c(F)c2)OC1
InChIInChI=1S/C14H14F4O6/c1-2-20-8-5-21-13(22-6-8)12(19)23-7-3-9(15)11(10(16)4-7)24-14(17)18/h3-4,8,13-14H,2,5-6H2,1H3
InChIKeyYSSQZOFZORIGML-UHFFFAOYSA-N
XLogP2.25
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(difluoromethoxy)-3,5-difluorophenyl] 4-methylcyclohexane-1-carboxylate
CID 20591361
[4-(difluoromethoxy)-3,5-difluorophenyl] 1-heptylsilinane-4-carboxylate
CID 54217420
[4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139869881
[4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139869272
[4-(difluoromethoxy)-3,5-difluorophenyl] 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139867701
(3,4-difluorophenyl) 4-(oxiran-2-ylmethoxy)cyclohexane-1-carboxylate
CID 59790892
methyl 4-(difluoromethoxy)-3,5-difluorobenzoate
CID 134648316
(4-cyano-3,5-difluorophenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate
CID 59790594
[4-(difluoromethoxy)-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate
CID 20591362
[3-(oxirane-2-carbonyloxy)-5-[(2R)-oxirane-2-carbonyl]oxyphenyl] oxirane-2-carboxylate
CID 176986856
ethyl 3-(difluoromethoxy)-2,4-difluorobenzoate
CID 134644517
2-(difluoromethoxy)-5-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethyl]-1,3-difluorobenzene
CID 139758517

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-3,5-difluorophenyl] 5-ethoxy-1,3-dioxane-2-carboxylate?
The IUPAC name of [4-(difluoromethoxy)-3,5-difluorophenyl] 5-ethoxy-1,3-dioxane-2-carboxylate (CID 54525343) is [4-(difluoromethoxy)-3,5-difluorophenyl] 5-ethoxy-1,3-dioxane-2-carboxylate.
What is the SMILES notation for [4-(difluoromethoxy)-3,5-difluorophenyl] 5-ethoxy-1,3-dioxane-2-carboxylate?
The canonical SMILES for [4-(difluoromethoxy)-3,5-difluorophenyl] 5-ethoxy-1,3-dioxane-2-carboxylate is CCOC1COC(C(=O)Oc2cc(F)c(OC(F)F)c(F)c2)OC1.
What is the InChIKey of [4-(difluoromethoxy)-3,5-difluorophenyl] 5-ethoxy-1,3-dioxane-2-carboxylate?
The InChIKey is YSSQZOFZORIGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F4O6/c1-2-20-8-5-21-13(22-6-8)12(19)23-7-3-9(15)11(10(16)4-7)24-14(17)18/h3-4,8,13-14H,2,5-6H2,1H3.
What are the key properties of [4-(difluoromethoxy)-3,5-difluorophenyl] 5-ethoxy-1,3-dioxane-2-carboxylate?
[4-(difluoromethoxy)-3,5-difluorophenyl] 5-ethoxy-1,3-dioxane-2-carboxylate has a molecular weight of 354.25 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-3,5-difluorophenyl] 5-ethoxy-1,3-dioxane-2-carboxylate is sourced from PubChem (CID 54525343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).