1-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone

C15H13BrO3 — CID 114977069

IUPAC1-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
SMILESO=C(CC1OCCc2ccccc21)c1ccc(Br)o1
InChIInChI=1S/C15H13BrO3/c16-15-6-5-13(19-15)12(17)9-14-11-4-2-1-3-10(11)7-8-18-14/h1-6,14H,7-9H2
InChIKeyAEEFQLSJBLNZIX-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.93
Rot. Bonds3

About 1-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone

1-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone (PubChem CID 114977069) has the molecular formula C15H13BrO3 and a molecular weight of 321.17 g/mol. Its IUPAC name is 1-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone.

Molecular Properties

Compound Name1-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
PubChem CID114977069
Molecular FormulaC15H13BrO3
Molecular Weight321.17 g/mol
Exact Mass320.00
IUPAC Name1-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
SMILESO=C(CC1OCCc2ccccc21)c1ccc(Br)o1
InChIInChI=1S/C15H13BrO3/c16-15-6-5-13(19-15)12(17)9-14-11-4-2-1-3-10(11)7-8-18-14/h1-6,14H,7-9H2
InChIKeyAEEFQLSJBLNZIX-UHFFFAOYSA-N
XLogP3.93
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-pyridinyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 114982980
1-(3-amino-5-bromophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 116597181
1-(4-amino-3-bromophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 116582084
2-(3,4-dihydro-1H-isochromen-1-yl)-1-pyridazin-4-ylethanone
CID 114984026
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiadiazol-4-yl)ethanone
CID 114984049
1-(3-bicyclo[3.1.0]hexanyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 114977102
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylcyclopropyl)ethanone
CID 65421680
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 114977236
1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one
CID 114977062
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
CID 129369937
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-2-pyridinyl)ethanone
CID 79723675
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-3-pyridinyl)ethanone
CID 114984021

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone?
The IUPAC name of 1-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone (CID 114977069) is 1-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone.
What is the SMILES notation for 1-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone?
The canonical SMILES for 1-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone is O=C(CC1OCCc2ccccc21)c1ccc(Br)o1.
What is the InChIKey of 1-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone?
The InChIKey is AEEFQLSJBLNZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO3/c16-15-6-5-13(19-15)12(17)9-14-11-4-2-1-3-10(11)7-8-18-14/h1-6,14H,7-9H2.
What are the key properties of 1-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone?
1-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone has a molecular weight of 321.17 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone is sourced from PubChem (CID 114977069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).