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

C16H14BrNO3 — CID 105126756

IUPAC2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-methoxy-3-pyridinyl)ethanone
SMILESCOc1ncccc1C(=O)Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C16H14BrNO3/c1-20-16-13(3-2-5-18-16)14(19)9-11-8-12(17)7-10-4-6-21-15(10)11/h2-3,5,7-8H,4,6,9H2,1H3
InChIKeyVVIBSFOZASOWLE-UHFFFAOYSA-N
MW348.20 g/mol
LogP3.21
Rot. Bonds4

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

2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-methoxy-3-pyridinyl)ethanone (PubChem CID 105126756) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-methoxy-3-pyridinyl)ethanone.

Molecular Properties

Compound Name2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-methoxy-3-pyridinyl)ethanone
PubChem CID105126756
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC Name2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-methoxy-3-pyridinyl)ethanone
SMILESCOc1ncccc1C(=O)Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C16H14BrNO3/c1-20-16-13(3-2-5-18-16)14(19)9-11-8-12(17)7-10-4-6-21-15(10)11/h2-3,5,7-8H,4,6,9H2,1H3
InChIKeyVVIBSFOZASOWLE-UHFFFAOYSA-N
XLogP3.21
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylpyridine-3-carboxamide
CID 104702776
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(3-chloro-4-pyridinyl)ethanone
CID 105126763
2-(4-bromothiophen-2-yl)-1-(2-methoxy-3-pyridinyl)ethanone
CID 105092531
2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N-methylpyridine-3-carboxamide
CID 133473849
2-(2-bromophenyl)-1-(2-methoxy-3-pyridinyl)ethanone
CID 105078628
2-(3-bromophenyl)-1-(2-methoxy-3-pyridinyl)ethanone
CID 105079137
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(5-chloro-2-fluorophenyl)ethanone
CID 114885223
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-(3-bromo-4-methylphenyl)ethanone
CID 115796764
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethyl-3-methoxypentan-2-one
CID 116747601
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanone
CID 115796884
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-bromo-6-fluorophenyl)ethanone
CID 114885477

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-methoxy-3-pyridinyl)ethanone?
The IUPAC name of 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-methoxy-3-pyridinyl)ethanone (CID 105126756) is 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-methoxy-3-pyridinyl)ethanone.
What is the SMILES notation for 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-methoxy-3-pyridinyl)ethanone?
The canonical SMILES for 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-methoxy-3-pyridinyl)ethanone is COc1ncccc1C(=O)Cc1cc(Br)cc2c1OCC2.
What is the InChIKey of 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-methoxy-3-pyridinyl)ethanone?
The InChIKey is VVIBSFOZASOWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO3/c1-20-16-13(3-2-5-18-16)14(19)9-11-8-12(17)7-10-4-6-21-15(10)11/h2-3,5,7-8H,4,6,9H2,1H3.
What are the key properties of 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-methoxy-3-pyridinyl)ethanone?
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-methoxy-3-pyridinyl)ethanone has a molecular weight of 348.20 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-methoxy-3-pyridinyl)ethanone is sourced from PubChem (CID 105126756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).