1-(4-chloro-2,3-dihydro-1-benzofuran-2-yl)-2-methylbutan-1-one

C13H15ClO2 — CID 165451462

IUPAC1-(4-chloro-2,3-dihydro-1-benzofuran-2-yl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)C1Cc2c(Cl)cccc2O1
InChIInChI=1S/C13H15ClO2/c1-3-8(2)13(15)12-7-9-10(14)5-4-6-11(9)16-12/h4-6,8,12H,3,7H2,1-2H3
InChIKeyUCOUMGFGYVNWAQ-UHFFFAOYSA-N
MW238.71 g/mol
LogP3.26
Rot. Bonds3

About 1-(4-chloro-2,3-dihydro-1-benzofuran-2-yl)-2-methylbutan-1-one

1-(4-chloro-2,3-dihydro-1-benzofuran-2-yl)-2-methylbutan-1-one (PubChem CID 165451462) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is 1-(4-chloro-2,3-dihydro-1-benzofuran-2-yl)-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(4-chloro-2,3-dihydro-1-benzofuran-2-yl)-2-methylbutan-1-one
PubChem CID165451462
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Name1-(4-chloro-2,3-dihydro-1-benzofuran-2-yl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)C1Cc2c(Cl)cccc2O1
InChIInChI=1S/C13H15ClO2/c1-3-8(2)13(15)12-7-9-10(14)5-4-6-11(9)16-12/h4-6,8,12H,3,7H2,1-2H3
InChIKeyUCOUMGFGYVNWAQ-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,3-dihydro-1-benzofuran-2-yl)-2-methylbutan-1-one?
The IUPAC name of 1-(4-chloro-2,3-dihydro-1-benzofuran-2-yl)-2-methylbutan-1-one (CID 165451462) is 1-(4-chloro-2,3-dihydro-1-benzofuran-2-yl)-2-methylbutan-1-one.
What is the SMILES notation for 1-(4-chloro-2,3-dihydro-1-benzofuran-2-yl)-2-methylbutan-1-one?
The canonical SMILES for 1-(4-chloro-2,3-dihydro-1-benzofuran-2-yl)-2-methylbutan-1-one is CCC(C)C(=O)C1Cc2c(Cl)cccc2O1.
What is the InChIKey of 1-(4-chloro-2,3-dihydro-1-benzofuran-2-yl)-2-methylbutan-1-one?
The InChIKey is UCOUMGFGYVNWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2/c1-3-8(2)13(15)12-7-9-10(14)5-4-6-11(9)16-12/h4-6,8,12H,3,7H2,1-2H3.
What are the key properties of 1-(4-chloro-2,3-dihydro-1-benzofuran-2-yl)-2-methylbutan-1-one?
1-(4-chloro-2,3-dihydro-1-benzofuran-2-yl)-2-methylbutan-1-one has a molecular weight of 238.71 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,3-dihydro-1-benzofuran-2-yl)-2-methylbutan-1-one is sourced from PubChem (CID 165451462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).