3-[2-(1,3-benzodioxol-5-yl)-6-bromo-7-methoxy-1-benzofuran-5-yl]propan-1-ol

C19H17BrO5 — CID 44577180

IUPAC3-[2-(1,3-benzodioxol-5-yl)-6-bromo-7-methoxy-1-benzofuran-5-yl]propan-1-ol
SMILESCOc1c(Br)c(CCCO)cc2cc(-c3ccc4c(c3)OCO4)oc12
InChIInChI=1S/C19H17BrO5/c1-22-19-17(20)12(3-2-6-21)7-13-9-15(25-18(13)19)11-4-5-14-16(8-11)24-10-23-14/h4-5,7-9,21H,2-3,6,10H2,1H3
InChIKeyYQQJAERBBRQKEY-UHFFFAOYSA-N
MW405.24 g/mol
LogP4.52
Rot. Bonds5

About 3-[2-(1,3-benzodioxol-5-yl)-6-bromo-7-methoxy-1-benzofuran-5-yl]propan-1-ol

3-[2-(1,3-benzodioxol-5-yl)-6-bromo-7-methoxy-1-benzofuran-5-yl]propan-1-ol (PubChem CID 44577180) has the molecular formula C19H17BrO5 and a molecular weight of 405.24 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yl)-6-bromo-7-methoxy-1-benzofuran-5-yl]propan-1-ol.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yl)-6-bromo-7-methoxy-1-benzofuran-5-yl]propan-1-ol
PubChem CID44577180
Molecular FormulaC19H17BrO5
Molecular Weight405.24 g/mol
Exact Mass404.03
IUPAC Name3-[2-(1,3-benzodioxol-5-yl)-6-bromo-7-methoxy-1-benzofuran-5-yl]propan-1-ol
SMILESCOc1c(Br)c(CCCO)cc2cc(-c3ccc4c(c3)OCO4)oc12
InChIInChI=1S/C19H17BrO5/c1-22-19-17(20)12(3-2-6-21)7-13-9-15(25-18(13)19)11-4-5-14-16(8-11)24-10-23-14/h4-5,7-9,21H,2-3,6,10H2,1H3
InChIKeyYQQJAERBBRQKEY-UHFFFAOYSA-N
XLogP4.52
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-(1,3-benzodioxol-5-yl)-6-bromo-7-methoxy-1-benzofuran-5-yl]propan-1-ol with MolForge

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Related Compounds

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
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 formate
CID 44577177
3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl 2-methylbutanoate
CID 14018768
3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)propan-1-ol
CID 71202957
(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-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)propan-1-ol
CID 117363636
2-(1,3-benzodioxol-5-yl)-1-benzofuran-6-ol
CID 11499814
2-[3-(1,3-benzodioxol-5-yl)-6,7-dimethoxyisoquinolin-4-yl]ethanol
CID 11958359
3-[6-(2-hydroxyethyl)-1,3-benzodioxol-5-yl]propan-1-ol
CID 91665287
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 3-[2-(1,3-benzodioxol-5-yl)-6-bromo-7-methoxy-1-benzofuran-5-yl]propan-1-ol?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)-6-bromo-7-methoxy-1-benzofuran-5-yl]propan-1-ol (CID 44577180) is 3-[2-(1,3-benzodioxol-5-yl)-6-bromo-7-methoxy-1-benzofuran-5-yl]propan-1-ol.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yl)-6-bromo-7-methoxy-1-benzofuran-5-yl]propan-1-ol?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yl)-6-bromo-7-methoxy-1-benzofuran-5-yl]propan-1-ol is COc1c(Br)c(CCCO)cc2cc(-c3ccc4c(c3)OCO4)oc12.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yl)-6-bromo-7-methoxy-1-benzofuran-5-yl]propan-1-ol?
The InChIKey is YQQJAERBBRQKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrO5/c1-22-19-17(20)12(3-2-6-21)7-13-9-15(25-18(13)19)11-4-5-14-16(8-11)24-10-23-14/h4-5,7-9,21H,2-3,6,10H2,1H3.
What are the key properties of 3-[2-(1,3-benzodioxol-5-yl)-6-bromo-7-methoxy-1-benzofuran-5-yl]propan-1-ol?
3-[2-(1,3-benzodioxol-5-yl)-6-bromo-7-methoxy-1-benzofuran-5-yl]propan-1-ol has a molecular weight of 405.24 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-yl)-6-bromo-7-methoxy-1-benzofuran-5-yl]propan-1-ol is sourced from PubChem (CID 44577180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).