methyl 2-[6-[(5-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C19H17BrO6 — CID 169306861

IUPACmethyl 2-[6-[(5-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(OCc3c(Br)ccc4c3OCO4)ccc21
InChIInChI=1S/C19H17BrO6/c1-22-18(21)6-11-8-24-17-7-12(2-3-13(11)17)23-9-14-15(20)4-5-16-19(14)26-10-25-16/h2-5,7,11H,6,8-10H2,1H3
InChIKeyBZHKESYLPGZCAU-UHFFFAOYSA-N
MW421.24 g/mol
LogP3.80
Rot. Bonds5

About methyl 2-[6-[(5-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[6-[(5-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 169306861) has the molecular formula C19H17BrO6 and a molecular weight of 421.24 g/mol. Its IUPAC name is methyl 2-[6-[(5-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[(5-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID169306861
Molecular FormulaC19H17BrO6
Molecular Weight421.24 g/mol
Exact Mass420.02
IUPAC Namemethyl 2-[6-[(5-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(OCc3c(Br)ccc4c3OCO4)ccc21
InChIInChI=1S/C19H17BrO6/c1-22-18(21)6-11-8-24-17-7-12(2-3-13(11)17)23-9-14-15(20)4-5-16-19(14)26-10-25-16/h2-5,7,11H,6,8-10H2,1H3
InChIKeyBZHKESYLPGZCAU-UHFFFAOYSA-N
XLogP3.80
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.24
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[6-[(5-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate with MolForge

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Related Compounds

Yatein
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2-(3,4,5-Trimethoxybenzyl)-3-(3,4-methylenedioxybenzyl) butyrolactone
CID 2988
(2S,3S)-2-(5-Methoxy-3,4-methylenedioxybenzyl)-3-(3,4-methylenedioxybenzyl) butyrolactone
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5,5-Dimethyl-12-(3,4,5-trimethoxyphenyl)-3,12-dihydro-1H-(1,3)dioxolo(4,5-i)furo(3,4-d)(1,3)benzodioxocin-1-one
CID 380087
9-(3,4-Dimethoxyphenyl)-6,9-dihydro-8H-[1,3]dioxolo[4,5-g]furo[3,4-b]chromen-8-one
CID 380099
Methyl 6-bromo-7-methoxy-4-(7-methoxy-5-methoxycarbonyl-1,3-benzodioxol-4-yl)-1,3-benzodioxole-5-carboxylate
CID 468070
7-methoxy-9-(7-methoxy-1,3-benzodioxol-5-yl)-3,9-dihydro-1H-furo[3,4-b]chromen-1-one
CID 46949556
6-methoxy-9-(7-methoxy-1,3-benzodioxol-5-yl)-3,9-dihydro-1H-furo[3,4-b]chromen-1-one
CID 57404230
9-(4,7-Dimethoxy-1,3-benzodioxol-5-yl)-6-methoxy-3,9-dihydrofuro[3,4-b]chromen-1-one
CID 70683095
Nlcamzutwgfusw-uhfffaoysa-
CID 10591326
(2S,3S)-2-(3,4-Methylenedioxybenzyl)-3-(5-methoxy-3,4-methylenedioxybenzyl) butyrolactone
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[(5-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[6-[(5-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 169306861) is methyl 2-[6-[(5-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-[(5-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[6-[(5-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(OCc3c(Br)ccc4c3OCO4)ccc21.
What is the InChIKey of methyl 2-[6-[(5-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is BZHKESYLPGZCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrO6/c1-22-18(21)6-11-8-24-17-7-12(2-3-13(11)17)23-9-14-15(20)4-5-16-19(14)26-10-25-16/h2-5,7,11H,6,8-10H2,1H3.
What are the key properties of methyl 2-[6-[(5-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[6-[(5-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 421.24 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[(5-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 169306861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).