3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl formate

C20H18O6 — CID 44577177

IUPAC3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl formate
SMILESCOc1cc(CCCOC=O)cc2cc(-c3ccc4c(c3)OCO4)oc12
InChIInChI=1S/C20H18O6/c1-22-19-8-13(3-2-6-23-11-21)7-15-10-17(26-20(15)19)14-4-5-16-18(9-14)25-12-24-16/h4-5,7-11H,2-3,6,12H2,1H3
InChIKeyVRBRYLXXWWKGGM-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.94
Rot. Bonds7

About 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl formate

3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl formate (PubChem CID 44577177) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl formate.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl formate
PubChem CID44577177
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl formate
SMILESCOc1cc(CCCOC=O)cc2cc(-c3ccc4c(c3)OCO4)oc12
InChIInChI=1S/C20H18O6/c1-22-19-8-13(3-2-6-23-11-21)7-15-10-17(26-20(15)19)14-4-5-16-18(9-14)25-12-24-16/h4-5,7-11H,2-3,6,12H2,1H3
InChIKeyVRBRYLXXWWKGGM-UHFFFAOYSA-N
XLogP3.94
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl 2-methylbutanoate
CID 14018768
5-(7-methoxy-5-prop-2-enyl-1-benzofuran-2-yl)-1,3-benzodioxole
CID 11243755
(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
methyl 2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-carboxylate
CID 91429082
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
3-[7-methoxy-2-[3-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]propan-1-ol
CID 122686391
2-(1,3-benzodioxol-5-yl)-5-methoxyfuro[2,3-h]chromen-4-one
CID 12778488
3-(3,4,5-trimethoxyphenyl)propyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 172914213
8-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]phenyl]-[1,3]dioxolo[4,5-h]chromen-6-one
CID 164861171
(3S,6R)-2-[[(2R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-[3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propoxy]oxane-3,4,5-triol
CID 163627787
4-(7-methoxy-1,3-benzodioxol-5-yl)butanal
CID 158241343

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl formate?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl formate (CID 44577177) is 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl formate.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl formate?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl formate is COc1cc(CCCOC=O)cc2cc(-c3ccc4c(c3)OCO4)oc12.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl formate?
The InChIKey is VRBRYLXXWWKGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O6/c1-22-19-8-13(3-2-6-23-11-21)7-15-10-17(26-20(15)19)14-4-5-16-18(9-14)25-12-24-16/h4-5,7-11H,2-3,6,12H2,1H3.
What are the key properties of 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl formate?
3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl formate has a molecular weight of 354.36 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl formate is sourced from PubChem (CID 44577177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).