4-chloro-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)butan-1-one

C12H12Cl2O2 — CID 105400931

IUPAC4-chloro-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)butan-1-one
SMILESO=C(CCCCl)c1cc(Cl)cc2c1OCC2
InChIInChI=1S/C12H12Cl2O2/c13-4-1-2-11(15)10-7-9(14)6-8-3-5-16-12(8)10/h6-7H,1-5H2
InChIKeyLHOSNYVQLOMDGE-UHFFFAOYSA-N
MW259.13 g/mol
LogP3.48
Rot. Bonds4

About 4-chloro-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)butan-1-one

4-chloro-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)butan-1-one (PubChem CID 105400931) has the molecular formula C12H12Cl2O2 and a molecular weight of 259.13 g/mol. Its IUPAC name is 4-chloro-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)butan-1-one.

Molecular Properties

Compound Name4-chloro-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)butan-1-one
PubChem CID105400931
Molecular FormulaC12H12Cl2O2
Molecular Weight259.13 g/mol
Exact Mass258.02
IUPAC Name4-chloro-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)butan-1-one
SMILESO=C(CCCCl)c1cc(Cl)cc2c1OCC2
InChIInChI=1S/C12H12Cl2O2/c13-4-1-2-11(15)10-7-9(14)6-8-3-5-16-12(8)10/h6-7H,1-5H2
InChIKeyLHOSNYVQLOMDGE-UHFFFAOYSA-N
XLogP3.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.13
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-oxoethoxy]acetic acid
CID 104545039
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(4-methylphenyl)ethanone
CID 104544807
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(2,4-difluorophenyl)ethanone
CID 104544722
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(3-ethoxycyclobutyl)ethanone
CID 103162590
2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(5-chloro-2-methylphenyl)ethanone
CID 115796449
(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-cycloheptylmethanone
CID 113425372
1-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)octan-1-one
CID 114279702
(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(oxan-2-yl)methanone
CID 104544537
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(3-methoxyphenyl)ethanone
CID 104544556
(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(2,4,6-trimethylphenyl)methanone
CID 104544697
1-(6-chloro-3,4-dihydro-2H-chromen-8-yl)ethanone
CID 10560433
5-(5-chloropentanoyl)-2,3-dihydro-1-benzofuran-7-sulfonyl chloride
CID 58737227

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)butan-1-one?
The IUPAC name of 4-chloro-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)butan-1-one (CID 105400931) is 4-chloro-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)butan-1-one.
What is the SMILES notation for 4-chloro-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)butan-1-one?
The canonical SMILES for 4-chloro-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)butan-1-one is O=C(CCCCl)c1cc(Cl)cc2c1OCC2.
What is the InChIKey of 4-chloro-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)butan-1-one?
The InChIKey is LHOSNYVQLOMDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O2/c13-4-1-2-11(15)10-7-9(14)6-8-3-5-16-12(8)10/h6-7H,1-5H2.
What are the key properties of 4-chloro-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)butan-1-one?
4-chloro-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)butan-1-one has a molecular weight of 259.13 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)butan-1-one is sourced from PubChem (CID 105400931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).