1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone

C12H13ClO2 — CID 58294043

IUPAC1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone
SMILESCC(=O)c1cc(Cl)cc2c1OC(C)(C)C2
InChIInChI=1S/C12H13ClO2/c1-7(14)10-5-9(13)4-8-6-12(2,3)15-11(8)10/h4-5H,6H2,1-3H3
InChIKeyLHOGNHUUXUXZNT-UHFFFAOYSA-N
MW224.69 g/mol
LogP3.26
Rot. Bonds1

About 1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone

1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone (PubChem CID 58294043) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is 1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone.

Molecular Properties

Compound Name1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone
PubChem CID58294043
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone
SMILESCC(=O)c1cc(Cl)cc2c1OC(C)(C)C2
InChIInChI=1S/C12H13ClO2/c1-7(14)10-5-9(13)4-8-6-12(2,3)15-11(8)10/h4-5H,6H2,1-3H3
InChIKeyLHOGNHUUXUXZNT-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl) hydrogen carbonate
CID 67793213
7-bromo-5-chloro-2,2-dimethyl-3H-1-benzofuran
CID 15052932
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carboxamide
CID 10404685
5-chloro-2,2-dimethyl-7-phenyl-3H-1-benzofuran
CID 145039185
(10-hydroxy-8-azatricyclo[5.3.1.03,8]undecan-5-yl) 5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carboxylate
CID 22416521
(Z)-but-2-enedioate;5-chloro-2,2-dimethyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-3H-1-benzofuran-7-carboxamide
CID 20838587
N-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methylidene]hydroxylamine
CID 87389172
5-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-1-methylpyrazole-3-carboxylic acid
CID 117491903
7-(2-bromoethyl)-5-chloro-2,2-dimethyl-3H-1-benzofuran
CID 175293076
1-(6-chloro-3,4-dihydro-2H-chromen-8-yl)ethanone
CID 10560433
N-[1-(3-aminopropyl)piperidin-4-yl]-5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carboxamide
CID 19783270
5-chlorospiro[3H-1-benzofuran-2,1'-cyclopentane]-7-carboxylic acid
CID 58566512

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone?
The IUPAC name of 1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone (CID 58294043) is 1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone.
What is the SMILES notation for 1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone?
The canonical SMILES for 1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone is CC(=O)c1cc(Cl)cc2c1OC(C)(C)C2.
What is the InChIKey of 1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone?
The InChIKey is LHOGNHUUXUXZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-7(14)10-5-9(13)4-8-6-12(2,3)15-11(8)10/h4-5H,6H2,1-3H3.
What are the key properties of 1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone?
1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone has a molecular weight of 224.69 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone is sourced from PubChem (CID 58294043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).