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

C20H17NO6 — CID 169306903

IUPACmethyl 2-[6-[(6-cyano-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(OCc3cc(C#N)cc4c3OCO4)ccc21
InChIInChI=1S/C20H17NO6/c1-23-19(22)6-13-9-25-17-7-15(2-3-16(13)17)24-10-14-4-12(8-21)5-18-20(14)27-11-26-18/h2-5,7,13H,6,9-11H2,1H3
InChIKeyUHOSWHVAIFSVPZ-UHFFFAOYSA-N
MW367.36 g/mol
LogP2.91
Rot. Bonds5

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

methyl 2-[6-[(6-cyano-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 169306903) has the molecular formula C20H17NO6 and a molecular weight of 367.36 g/mol. Its IUPAC name is methyl 2-[6-[(6-cyano-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[(6-cyano-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID169306903
Molecular FormulaC20H17NO6
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Namemethyl 2-[6-[(6-cyano-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(OCc3cc(C#N)cc4c3OCO4)ccc21
InChIInChI=1S/C20H17NO6/c1-23-19(22)6-13-9-25-17-7-15(2-3-16(13)17)24-10-14-4-12(8-21)5-18-20(14)27-11-26-18/h2-5,7,13H,6,9-11H2,1H3
InChIKeyUHOSWHVAIFSVPZ-UHFFFAOYSA-N
XLogP2.91
TPSA87.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[(6-cyano-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[6-[(6-cyano-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 169306903) is methyl 2-[6-[(6-cyano-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-[(6-cyano-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[6-[(6-cyano-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(OCc3cc(C#N)cc4c3OCO4)ccc21.
What is the InChIKey of methyl 2-[6-[(6-cyano-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is UHOSWHVAIFSVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO6/c1-23-19(22)6-13-9-25-17-7-15(2-3-16(13)17)24-10-14-4-12(8-21)5-18-20(14)27-11-26-18/h2-5,7,13H,6,9-11H2,1H3.
What are the key properties of methyl 2-[6-[(6-cyano-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[6-[(6-cyano-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 367.36 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[(6-cyano-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 169306903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).