methyl 6-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-carboxylate

C18H14F2O6 — CID 170016156

IUPACmethyl 6-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)C1COc2cc(OCc3cccc4c3OC(F)(F)O4)ccc21
InChIInChI=1S/C18H14F2O6/c1-22-17(21)13-9-24-15-7-11(5-6-12(13)15)23-8-10-3-2-4-14-16(10)26-18(19,20)25-14/h2-7,13H,8-9H2,1H3
InChIKeyFQWYWBBVKHTPEE-UHFFFAOYSA-N
MW364.30 g/mol
LogP3.24
Rot. Bonds4

About methyl 6-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-carboxylate

methyl 6-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-carboxylate (PubChem CID 170016156) has the molecular formula C18H14F2O6 and a molecular weight of 364.30 g/mol. Its IUPAC name is methyl 6-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-carboxylate
PubChem CID170016156
Molecular FormulaC18H14F2O6
Molecular Weight364.30 g/mol
Exact Mass364.08
IUPAC Namemethyl 6-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)C1COc2cc(OCc3cccc4c3OC(F)(F)O4)ccc21
InChIInChI=1S/C18H14F2O6/c1-22-17(21)13-9-24-15-7-11(5-6-12(13)15)23-8-10-3-2-4-14-16(10)26-18(19,20)25-14/h2-7,13H,8-9H2,1H3
InChIKeyFQWYWBBVKHTPEE-UHFFFAOYSA-N
XLogP3.24
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 6-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 6-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-carboxylate (CID 170016156) is methyl 6-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 6-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 6-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-carboxylate is COC(=O)C1COc2cc(OCc3cccc4c3OC(F)(F)O4)ccc21.
What is the InChIKey of methyl 6-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-carboxylate?
The InChIKey is FQWYWBBVKHTPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2O6/c1-22-17(21)13-9-24-15-7-11(5-6-12(13)15)23-8-10-3-2-4-14-16(10)26-18(19,20)25-14/h2-7,13H,8-9H2,1H3.
What are the key properties of methyl 6-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-carboxylate?
methyl 6-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-carboxylate has a molecular weight of 364.30 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 170016156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).