methyl 2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-carboxylate

C18H14O6 — CID 91429082

IUPACmethyl 2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1cc(OC)c2oc(-c3ccc4c(c3)OCO4)cc2c1
InChIInChI=1S/C18H14O6/c1-20-16-8-12(18(19)21-2)5-11-7-14(24-17(11)16)10-3-4-13-15(6-10)23-9-22-13/h3-8H,9H2,1-2H3
InChIKeyCONOXORIOFFEKQ-UHFFFAOYSA-N
MW326.30 g/mol
LogP3.62
Rot. Bonds3

About methyl 2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-carboxylate

methyl 2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-carboxylate (PubChem CID 91429082) has the molecular formula C18H14O6 and a molecular weight of 326.30 g/mol. Its IUPAC name is methyl 2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-carboxylate
PubChem CID91429082
Molecular FormulaC18H14O6
Molecular Weight326.30 g/mol
Exact Mass326.08
IUPAC Namemethyl 2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1cc(OC)c2oc(-c3ccc4c(c3)OCO4)cc2c1
InChIInChI=1S/C18H14O6/c1-20-16-8-12(18(19)21-2)5-11-7-14(24-17(11)16)10-3-4-13-15(6-10)23-9-22-13/h3-8H,9H2,1-2H3
InChIKeyCONOXORIOFFEKQ-UHFFFAOYSA-N
XLogP3.62
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(7-methoxy-5-prop-2-enyl-1-benzofuran-2-yl)-1,3-benzodioxole
CID 11243755
3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl 2-methylbutanoate
CID 14018768
3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl formate
CID 44577177
methyl 3-(1,3-benzodioxol-5-yl)benzoate
CID 50888522
2-(1,3-benzodioxol-5-yl)-7,8-dimethoxychromen-4-one
CID 11834369
3-[2-(1,3-benzodioxol-5-yl)-6-bromo-7-methoxy-1-benzofuran-5-yl]propan-1-ol
CID 44577180
methyl 4-amino-6-(1,3-benzodioxol-5-yl)-3,5-difluoropyridine-2-carboxylate
CID 22677492
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-6-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101010849
3-(1,3-benzodioxol-5-yl)-4-methoxybenzoic acid
CID 82039175
methyl 2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate
CID 163006287
methyl 6-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate
CID 625404
2-(1,3-benzodioxol-5-yl)-5-methoxyfuro[2,3-h]chromen-4-one
CID 12778488

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-carboxylate?
The IUPAC name of methyl 2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-carboxylate (CID 91429082) is methyl 2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl 2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-carboxylate is COC(=O)c1cc(OC)c2oc(-c3ccc4c(c3)OCO4)cc2c1.
What is the InChIKey of methyl 2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-carboxylate?
The InChIKey is CONOXORIOFFEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O6/c1-20-16-8-12(18(19)21-2)5-11-7-14(24-17(11)16)10-3-4-13-15(6-10)23-9-22-13/h3-8H,9H2,1-2H3.
What are the key properties of methyl 2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-carboxylate?
methyl 2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-carboxylate has a molecular weight of 326.30 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-carboxylate is sourced from PubChem (CID 91429082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).