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

C17H17BrO3 — CID 115796884

IUPAC2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanone
SMILESCc1oc(C)c(C(=O)Cc2cc(Br)cc3c2OCC3)c1C
InChIInChI=1S/C17H17BrO3/c1-9-10(2)21-11(3)16(9)15(19)8-13-7-14(18)6-12-4-5-20-17(12)13/h6-7H,4-5,8H2,1-3H3
InChIKeyMKGZWTKDFLMUIB-UHFFFAOYSA-N
MW349.22 g/mol
LogP4.33
Rot. Bonds3

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

2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanone (PubChem CID 115796884) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanone.

Molecular Properties

Compound Name2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanone
PubChem CID115796884
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanone
SMILESCc1oc(C)c(C(=O)Cc2cc(Br)cc3c2OCC3)c1C
InChIInChI=1S/C17H17BrO3/c1-9-10(2)21-11(3)16(9)15(19)8-13-7-14(18)6-12-4-5-20-17(12)13/h6-7H,4-5,8H2,1-3H3
InChIKeyMKGZWTKDFLMUIB-UHFFFAOYSA-N
XLogP4.33
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(3-bromo-4-methylphenyl)ethanone
CID 115796764
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-bromo-6-fluorophenyl)ethanone
CID 114885477
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-4-methylsulfanylbutan-2-one
CID 114221889
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentan-2-one
CID 115796917
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-methyltriazol-4-yl)ethanone
CID 112735769
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(5-chloro-2-fluorophenyl)ethanone
CID 114885223
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethyl-3-methoxypentan-2-one
CID 116747601
1-(3-bromo-5-methylphenyl)-2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 115796534
2-(6-bromo-3,4-dihydro-2H-chromen-8-yl)acetic acid
CID 83903491
ethyl 3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxypropanoate
CID 113403461
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(2-methoxyethoxy)propan-2-one
CID 114032554
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-methoxy-3-pyridinyl)ethanone
CID 105126756

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanone?
The IUPAC name of 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanone (CID 115796884) is 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanone.
What is the SMILES notation for 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanone?
The canonical SMILES for 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanone is Cc1oc(C)c(C(=O)Cc2cc(Br)cc3c2OCC3)c1C.
What is the InChIKey of 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanone?
The InChIKey is MKGZWTKDFLMUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-9-10(2)21-11(3)16(9)15(19)8-13-7-14(18)6-12-4-5-20-17(12)13/h6-7H,4-5,8H2,1-3H3.
What are the key properties of 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanone?
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanone has a molecular weight of 349.22 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanone is sourced from PubChem (CID 115796884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).