1-(5-chloro-7-methyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-1-one

C13H15ClO2 — CID 165456202

IUPAC1-(5-chloro-7-methyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-1-one
SMILESCc1cc(Cl)cc2c1OC(C(=O)C(C)C)C2
InChIInChI=1S/C13H15ClO2/c1-7(2)12(15)11-6-9-5-10(14)4-8(3)13(9)16-11/h4-5,7,11H,6H2,1-3H3
InChIKeyXBALQFOGFSSLRY-UHFFFAOYSA-N
MW238.71 g/mol
LogP3.18
Rot. Bonds2

About 1-(5-chloro-7-methyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-1-one

1-(5-chloro-7-methyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-1-one (PubChem CID 165456202) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is 1-(5-chloro-7-methyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(5-chloro-7-methyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-1-one
PubChem CID165456202
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Name1-(5-chloro-7-methyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-1-one
SMILESCc1cc(Cl)cc2c1OC(C(=O)C(C)C)C2
InChIInChI=1S/C13H15ClO2/c1-7(2)12(15)11-6-9-5-10(14)4-8(3)13(9)16-11/h4-5,7,11H,6H2,1-3H3
InChIKeyXBALQFOGFSSLRY-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-1-one
CID 165456687
1-(7-chloro-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-1-one
CID 165456204
6-chloro-8-methyl-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 103947047
5-chloro-N-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 43013499
(2R)-5-chloro-2-methyl-N-propan-2-yl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 124851061
ethyl 6-chloro-8-methyl-3,4-dihydro-2H-chromene-3-carboxylate
CID 170902591
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethanone
CID 67297085
[(2R)-7-bromo-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 166554681
2-amino-1-(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 84786834
5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42920084
[5-chloro-7-[2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 157341202
1-(6-chloro-8-methyl-3,4-dihydro-2H-chromen-3-yl)-N,N-dimethylethenamine
CID 157437052

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-7-methyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(5-chloro-7-methyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-1-one (CID 165456202) is 1-(5-chloro-7-methyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(5-chloro-7-methyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(5-chloro-7-methyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-1-one is Cc1cc(Cl)cc2c1OC(C(=O)C(C)C)C2.
What is the InChIKey of 1-(5-chloro-7-methyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-1-one?
The InChIKey is XBALQFOGFSSLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2/c1-7(2)12(15)11-6-9-5-10(14)4-8(3)13(9)16-11/h4-5,7,11H,6H2,1-3H3.
What are the key properties of 1-(5-chloro-7-methyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-1-one?
1-(5-chloro-7-methyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-1-one has a molecular weight of 238.71 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-7-methyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-1-one is sourced from PubChem (CID 165456202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).