1-(4-bromo-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone

C12H13BrO3 — CID 117458829

IUPAC1-(4-bromo-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone
SMILESCOc1cc(C(C)=O)c(Br)c2c1OC(C)C2
InChIInChI=1S/C12H13BrO3/c1-6-4-9-11(13)8(7(2)14)5-10(15-3)12(9)16-6/h5-6H,4H2,1-3H3
InChIKeyMCFMGTWQPTXMNM-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.98
Rot. Bonds2

About 1-(4-bromo-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone

1-(4-bromo-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone (PubChem CID 117458829) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 1-(4-bromo-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromo-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone
PubChem CID117458829
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name1-(4-bromo-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone
SMILESCOc1cc(C(C)=O)c(Br)c2c1OC(C)C2
InChIInChI=1S/C12H13BrO3/c1-6-4-9-11(13)8(7(2)14)5-10(15-3)12(9)16-6/h5-6H,4H2,1-3H3
InChIKeyMCFMGTWQPTXMNM-UHFFFAOYSA-N
XLogP2.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromo-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]hydroxylamine
CID 117464928
1-(4-chloro-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethanone
CID 83898955
1-(6-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 83882744
2-(4-chloro-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanol
CID 117358659
1-(4-chloro-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)cyclopropan-1-amine
CID 117387211
2-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 84798082
5-(4-chloro-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazol-3-amine
CID 117450688
8-hydroxy-5,6-dimethoxy-3-methyl-3,4-dihydroisochromen-1-one
CID 15677559
1-(2-amino-5-bromo-3-methoxyphenyl)ethanone
CID 118922526
(2S)-7-methoxy-N-(2-methoxyphenyl)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 9453568
1-(7-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 13164967
7-bromo-6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 83903921

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone?
The IUPAC name of 1-(4-bromo-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone (CID 117458829) is 1-(4-bromo-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone.
What is the SMILES notation for 1-(4-bromo-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone?
The canonical SMILES for 1-(4-bromo-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone is COc1cc(C(C)=O)c(Br)c2c1OC(C)C2.
What is the InChIKey of 1-(4-bromo-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone?
The InChIKey is MCFMGTWQPTXMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-6-4-9-11(13)8(7(2)14)5-10(15-3)12(9)16-6/h5-6H,4H2,1-3H3.
What are the key properties of 1-(4-bromo-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone?
1-(4-bromo-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone has a molecular weight of 285.14 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone is sourced from PubChem (CID 117458829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).