5-[[2-[2-[[2-(1,3-benzodioxol-5-ylmethoxy)-1,1-difluoroethoxy]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]methyl]-1,3-benzodioxole

C23H18F10O9 — CID 59877783

IUPAC5-[[2-[2-[[2-(1,3-benzodioxol-5-ylmethoxy)-1,1-difluoroethoxy]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]methyl]-1,3-benzodioxole
SMILESFC(F)(COCc1ccc2c(c1)OCO2)OC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H18F10O9/c24-19(25,9-34-7-13-1-3-15-17(5-13)38-11-36-15)40-21(28,29)22(30,31)42-23(32,33)41-20(26,27)10-35-8-14-2-4-16-18(6-14)39-12-37-16/h1-6H,7-12H2
InChIKeyOBQSEGKWEJMBDH-UHFFFAOYSA-N
MW628.37 g/mol
LogP5.85
Rot. Bonds15

About 5-[[2-[2-[[2-(1,3-benzodioxol-5-ylmethoxy)-1,1-difluoroethoxy]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]methyl]-1,3-benzodioxole

5-[[2-[2-[[2-(1,3-benzodioxol-5-ylmethoxy)-1,1-difluoroethoxy]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]methyl]-1,3-benzodioxole (PubChem CID 59877783) has the molecular formula C23H18F10O9 and a molecular weight of 628.37 g/mol. Its IUPAC name is 5-[[2-[2-[[2-(1,3-benzodioxol-5-ylmethoxy)-1,1-difluoroethoxy]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]methyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[[2-[2-[[2-(1,3-benzodioxol-5-ylmethoxy)-1,1-difluoroethoxy]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]methyl]-1,3-benzodioxole
PubChem CID59877783
Molecular FormulaC23H18F10O9
Molecular Weight628.37 g/mol
Exact Mass628.08
IUPAC Name5-[[2-[2-[[2-(1,3-benzodioxol-5-ylmethoxy)-1,1-difluoroethoxy]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]methyl]-1,3-benzodioxole
SMILESFC(F)(COCc1ccc2c(c1)OCO2)OC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H18F10O9/c24-19(25,9-34-7-13-1-3-15-17(5-13)38-11-36-15)40-21(28,29)22(30,31)42-23(32,33)41-20(26,27)10-35-8-14-2-4-16-18(6-14)39-12-37-16/h1-6H,7-12H2
InChIKeyOBQSEGKWEJMBDH-UHFFFAOYSA-N
XLogP5.85
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.37
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 5-[[2-[2-[[2-(1,3-benzodioxol-5-ylmethoxy)-1,1-difluoroethoxy]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]methyl]-1,3-benzodioxole with MolForge

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Related Compounds

5-(methoxymethoxymethyl)-1,3-benzodioxole
CID 20689919
5-(propoxymethyl)-1,3-benzodioxole
CID 10262036
5-(difluoromethoxymethyl)-1,3-benzodioxole
CID 162716617
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
5-(2,2,2-trifluoroethyl)-1,3-benzodioxole
CID 116932124
3-(1,3-benzodioxol-5-ylmethoxy)-N-ethylpropan-1-amine
CID 62445902
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 62906637
2-(1,3-benzodioxol-5-ylmethoxy)-1-cyclopropylethanone
CID 63906029
N-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]cyclopropanamine
CID 62445720
2-(1,3-benzodioxol-5-ylmethoxymethyl)-3,3,3-trifluoropropanimidamide
CID 103370927
2-(1,3-benzodioxol-5-yl)-N-(trifluoromethyl)ethanamine
CID 167488935
2-(1,3-benzodioxol-5-ylmethoxymethyl)-4-fluoroaniline
CID 43443888

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[2-[[2-(1,3-benzodioxol-5-ylmethoxy)-1,1-difluoroethoxy]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]methyl]-1,3-benzodioxole?
The IUPAC name of 5-[[2-[2-[[2-(1,3-benzodioxol-5-ylmethoxy)-1,1-difluoroethoxy]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]methyl]-1,3-benzodioxole (CID 59877783) is 5-[[2-[2-[[2-(1,3-benzodioxol-5-ylmethoxy)-1,1-difluoroethoxy]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]methyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[[2-[2-[[2-(1,3-benzodioxol-5-ylmethoxy)-1,1-difluoroethoxy]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]methyl]-1,3-benzodioxole?
The canonical SMILES for 5-[[2-[2-[[2-(1,3-benzodioxol-5-ylmethoxy)-1,1-difluoroethoxy]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]methyl]-1,3-benzodioxole is FC(F)(COCc1ccc2c(c1)OCO2)OC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COCc1ccc2c(c1)OCO2.
What is the InChIKey of 5-[[2-[2-[[2-(1,3-benzodioxol-5-ylmethoxy)-1,1-difluoroethoxy]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]methyl]-1,3-benzodioxole?
The InChIKey is OBQSEGKWEJMBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F10O9/c24-19(25,9-34-7-13-1-3-15-17(5-13)38-11-36-15)40-21(28,29)22(30,31)42-23(32,33)41-20(26,27)10-35-8-14-2-4-16-18(6-14)39-12-37-16/h1-6H,7-12H2.
What are the key properties of 5-[[2-[2-[[2-(1,3-benzodioxol-5-ylmethoxy)-1,1-difluoroethoxy]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]methyl]-1,3-benzodioxole?
5-[[2-[2-[[2-(1,3-benzodioxol-5-ylmethoxy)-1,1-difluoroethoxy]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]methyl]-1,3-benzodioxole has a molecular weight of 628.37 g/mol, XLogP of 5.85, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[2-[[2-(1,3-benzodioxol-5-ylmethoxy)-1,1-difluoroethoxy]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]methyl]-1,3-benzodioxole is sourced from PubChem (CID 59877783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).