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

C17H21BrO3 — CID 116748158

IUPAC2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(1-methoxycyclohexyl)ethanone
SMILESCOC1(C(=O)Cc2cc(Br)cc3c2OCC3)CCCCC1
InChIInChI=1S/C17H21BrO3/c1-20-17(6-3-2-4-7-17)15(19)11-13-10-14(18)9-12-5-8-21-16(12)13/h9-10H,2-8,11H2,1H3
InChIKeyUJRBVDBVFQSAGB-UHFFFAOYSA-N
MW353.26 g/mol
LogP3.84
Rot. Bonds4

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

2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(1-methoxycyclohexyl)ethanone (PubChem CID 116748158) has the molecular formula C17H21BrO3 and a molecular weight of 353.26 g/mol. Its IUPAC name is 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(1-methoxycyclohexyl)ethanone.

Molecular Properties

Compound Name2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(1-methoxycyclohexyl)ethanone
PubChem CID116748158
Molecular FormulaC17H21BrO3
Molecular Weight353.26 g/mol
Exact Mass352.07
IUPAC Name2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(1-methoxycyclohexyl)ethanone
SMILESCOC1(C(=O)Cc2cc(Br)cc3c2OCC3)CCCCC1
InChIInChI=1S/C17H21BrO3/c1-20-17(6-3-2-4-7-17)15(19)11-13-10-14(18)9-12-5-8-21-16(12)13/h9-10H,2-8,11H2,1H3
InChIKeyUJRBVDBVFQSAGB-UHFFFAOYSA-N
XLogP3.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-aminocyclobutyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 116598634
2-(6-bromo-3,4-dihydro-2H-chromen-8-yl)acetic acid
CID 83903491
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethyl-3-methoxypentan-2-one
CID 116747601
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(2-methoxyethoxy)propan-2-one
CID 114032554
3-amino-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methoxybutan-2-one
CID 116594227
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-cycloheptylpropan-2-one
CID 115796676
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-5-methoxy-4-methylpentan-2-one
CID 105126745
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentan-2-one
CID 115796917
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-cyclohexylurea
CID 104702895
1-(6-bicyclo[3.1.0]hexanyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 115796953
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-cyclohexylbutan-2-one
CID 115796653
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-4-methylsulfanylbutan-2-one
CID 114221889

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(1-methoxycyclohexyl)ethanone?
The IUPAC name of 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(1-methoxycyclohexyl)ethanone (CID 116748158) is 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(1-methoxycyclohexyl)ethanone.
What is the SMILES notation for 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(1-methoxycyclohexyl)ethanone?
The canonical SMILES for 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(1-methoxycyclohexyl)ethanone is COC1(C(=O)Cc2cc(Br)cc3c2OCC3)CCCCC1.
What is the InChIKey of 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(1-methoxycyclohexyl)ethanone?
The InChIKey is UJRBVDBVFQSAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrO3/c1-20-17(6-3-2-4-7-17)15(19)11-13-10-14(18)9-12-5-8-21-16(12)13/h9-10H,2-8,11H2,1H3.
What are the key properties of 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(1-methoxycyclohexyl)ethanone?
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(1-methoxycyclohexyl)ethanone has a molecular weight of 353.26 g/mol, XLogP of 3.84, 4 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-(1-methoxycyclohexyl)ethanone is sourced from PubChem (CID 116748158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).