1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-5-methoxy-4-methylpentan-2-one

C15H19BrO3 — CID 105126745

IUPAC1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-5-methoxy-4-methylpentan-2-one
SMILESCOCC(C)CC(=O)Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C15H19BrO3/c1-10(9-18-2)5-14(17)8-12-7-13(16)6-11-3-4-19-15(11)12/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyLBTLHWCZYMNTBR-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.17
Rot. Bonds6

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

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-5-methoxy-4-methylpentan-2-one (PubChem CID 105126745) has the molecular formula C15H19BrO3 and a molecular weight of 327.22 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-5-methoxy-4-methylpentan-2-one.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-5-methoxy-4-methylpentan-2-one
PubChem CID105126745
Molecular FormulaC15H19BrO3
Molecular Weight327.22 g/mol
Exact Mass326.05
IUPAC Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-5-methoxy-4-methylpentan-2-one
SMILESCOCC(C)CC(=O)Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C15H19BrO3/c1-10(9-18-2)5-14(17)8-12-7-13(16)6-11-3-4-19-15(11)12/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyLBTLHWCZYMNTBR-UHFFFAOYSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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)-4-(ethylamino)pentan-2-one
CID 116566893
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-5-methoxy-4-methylpentan-2-amine
CID 105178495
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-ethyl-3-methoxypentan-2-one
CID 116747601
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylbutanamide
CID 104702736
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-cycloheptylpropan-2-one
CID 115796676
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(1-methoxycyclohexyl)ethanone
CID 116748158
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentan-2-one
CID 115796917
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)-4-(cyclopropylamino)butan-2-one
CID 116559463

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-5-methoxy-4-methylpentan-2-one?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-5-methoxy-4-methylpentan-2-one (CID 105126745) is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-5-methoxy-4-methylpentan-2-one.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-5-methoxy-4-methylpentan-2-one?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-5-methoxy-4-methylpentan-2-one is COCC(C)CC(=O)Cc1cc(Br)cc2c1OCC2.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-5-methoxy-4-methylpentan-2-one?
The InChIKey is LBTLHWCZYMNTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO3/c1-10(9-18-2)5-14(17)8-12-7-13(16)6-11-3-4-19-15(11)12/h6-7,10H,3-5,8-9H2,1-2H3.
What are the key properties of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-5-methoxy-4-methylpentan-2-one?
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-5-methoxy-4-methylpentan-2-one has a molecular weight of 327.22 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-5-methoxy-4-methylpentan-2-one is sourced from PubChem (CID 105126745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).