3-(3-bromo-2,5-dimethoxyphenyl)-4-methoxy-3H-2-benzofuran-1-one

C17H15BrO5 — CID 134937764

IUPAC3-(3-bromo-2,5-dimethoxyphenyl)-4-methoxy-3H-2-benzofuran-1-one
SMILESCOc1cc(Br)c(OC)c(C2OC(=O)c3cccc(OC)c32)c1
InChIInChI=1S/C17H15BrO5/c1-20-9-7-11(15(22-3)12(18)8-9)16-14-10(17(19)23-16)5-4-6-13(14)21-2/h4-8,16H,1-3H3
InChIKeyDZTGBSXWYVNSJK-UHFFFAOYSA-N
MW379.21 g/mol
LogP3.73
Rot. Bonds4

About 3-(3-bromo-2,5-dimethoxyphenyl)-4-methoxy-3H-2-benzofuran-1-one

3-(3-bromo-2,5-dimethoxyphenyl)-4-methoxy-3H-2-benzofuran-1-one (PubChem CID 134937764) has the molecular formula C17H15BrO5 and a molecular weight of 379.21 g/mol. Its IUPAC name is 3-(3-bromo-2,5-dimethoxyphenyl)-4-methoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(3-bromo-2,5-dimethoxyphenyl)-4-methoxy-3H-2-benzofuran-1-one
PubChem CID134937764
Molecular FormulaC17H15BrO5
Molecular Weight379.21 g/mol
Exact Mass378.01
IUPAC Name3-(3-bromo-2,5-dimethoxyphenyl)-4-methoxy-3H-2-benzofuran-1-one
SMILESCOc1cc(Br)c(OC)c(C2OC(=O)c3cccc(OC)c32)c1
InChIInChI=1S/C17H15BrO5/c1-20-9-7-11(15(22-3)12(18)8-9)16-14-10(17(19)23-16)5-4-6-13(14)21-2/h4-8,16H,1-3H3
InChIKeyDZTGBSXWYVNSJK-UHFFFAOYSA-N
XLogP3.73
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,5-dimethoxy-3-methylphenyl)-4-methoxy-3H-2-benzofuran-1-one
CID 134937765
3-(2,5-dimethoxyphenyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one
CID 13448509
4-methoxy-3-methyl-3H-2-benzofuran-1-one
CID 585356
(3S)-3-hydroxy-4-methoxy-3H-2-benzofuran-1-one
CID 135372257
3-(4-bromophenyl)-1-(2,4,6-trimethoxyphenyl)-1H-isochromene
CID 102369605
3-(3,4,5-trimethoxyphenyl)-3H-2-benzofuran-1-one
CID 59921138
4,6-dimethoxy-3-(5-methoxy-4-oxo-6-prop-1-enylpyran-3-yl)-3H-2-benzofuran-1-one
CID 74076226
methyl 4-[(1S)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-3,5-dimethoxybenzoate
CID 5324642
1-(3,4,5-trimethoxyphenyl)-1H-furo[3,4-c]pyridin-3-one
CID 139864325
6-hydroxy-1-(3-methoxyphenyl)-5-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrimidine-2,4-dione
CID 2293398
(3R)-3-[6-(2-hydroxypropyl)-4-oxopyran-3-yl]-4,6-dimethoxy-3H-2-benzofuran-1-one
CID 77461059
3-(4-methoxyphenyl)-3H-2-benzofuran-1-one
CID 10955671

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2,5-dimethoxyphenyl)-4-methoxy-3H-2-benzofuran-1-one?
The IUPAC name of 3-(3-bromo-2,5-dimethoxyphenyl)-4-methoxy-3H-2-benzofuran-1-one (CID 134937764) is 3-(3-bromo-2,5-dimethoxyphenyl)-4-methoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(3-bromo-2,5-dimethoxyphenyl)-4-methoxy-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(3-bromo-2,5-dimethoxyphenyl)-4-methoxy-3H-2-benzofuran-1-one is COc1cc(Br)c(OC)c(C2OC(=O)c3cccc(OC)c32)c1.
What is the InChIKey of 3-(3-bromo-2,5-dimethoxyphenyl)-4-methoxy-3H-2-benzofuran-1-one?
The InChIKey is DZTGBSXWYVNSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO5/c1-20-9-7-11(15(22-3)12(18)8-9)16-14-10(17(19)23-16)5-4-6-13(14)21-2/h4-8,16H,1-3H3.
What are the key properties of 3-(3-bromo-2,5-dimethoxyphenyl)-4-methoxy-3H-2-benzofuran-1-one?
3-(3-bromo-2,5-dimethoxyphenyl)-4-methoxy-3H-2-benzofuran-1-one has a molecular weight of 379.21 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2,5-dimethoxyphenyl)-4-methoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 134937764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).