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

C13H15ClO2 — CID 86161762

IUPAC4-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)butan-1-one
SMILESCC1Cc2cc(C(=O)CCCCl)ccc2O1
InChIInChI=1S/C13H15ClO2/c1-9-7-11-8-10(4-5-13(11)16-9)12(15)3-2-6-14/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyTXPJDUSCEZIBEH-UHFFFAOYSA-N
MW238.71 g/mol
LogP3.21
Rot. Bonds4

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

4-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)butan-1-one (PubChem CID 86161762) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is 4-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)butan-1-one.

Molecular Properties

Compound Name4-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)butan-1-one
PubChem CID86161762
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Name4-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)butan-1-one
SMILESCC1Cc2cc(C(=O)CCCCl)ccc2O1
InChIInChI=1S/C13H15ClO2/c1-9-7-11-8-10(4-5-13(11)16-9)12(15)3-2-6-14/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyTXPJDUSCEZIBEH-UHFFFAOYSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.21
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

dimethyl-[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-oxopropyl]azanium chloride
CID 18529669
1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-phenylethanone
CID 3468963
1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylphenyl)ethanone
CID 43297030
3-(azepan-1-yl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-one
CID 40544064
(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate
CID 7106477
2-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 43297026
5-hydroxy-5-[2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-1,3-diazinane-2,4,6-trione
CID 102552593
(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 66476480
2,2,3,3-tetrafluoro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 114032796
(4-ethylphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43297054
(3-ethylthiophen-2-yl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 79985945
2-(3-ethoxycyclobutyl)-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 103162440

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)butan-1-one?
The IUPAC name of 4-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)butan-1-one (CID 86161762) is 4-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)butan-1-one.
What is the SMILES notation for 4-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)butan-1-one?
The canonical SMILES for 4-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)butan-1-one is CC1Cc2cc(C(=O)CCCCl)ccc2O1.
What is the InChIKey of 4-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)butan-1-one?
The InChIKey is TXPJDUSCEZIBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2/c1-9-7-11-8-10(4-5-13(11)16-9)12(15)3-2-6-14/h4-5,8-9H,2-3,6-7H2,1H3.
What are the key properties of 4-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)butan-1-one?
4-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)butan-1-one has a molecular weight of 238.71 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)butan-1-one is sourced from PubChem (CID 86161762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).