5-[chloro(oxolan-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran

C15H19ClO2 — CID 107294309

IUPAC5-[chloro(oxolan-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran
SMILESCC1(C)COc2ccc(C(Cl)C3CCOC3)cc21
InChIInChI=1S/C15H19ClO2/c1-15(2)9-18-13-4-3-10(7-12(13)15)14(16)11-5-6-17-8-11/h3-4,7,11,14H,5-6,8-9H2,1-2H3
InChIKeyKRNNZBFYUAJAKB-UHFFFAOYSA-N
MW266.77 g/mol
LogP3.67
Rot. Bonds2

About 5-[chloro(oxolan-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran

5-[chloro(oxolan-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran (PubChem CID 107294309) has the molecular formula C15H19ClO2 and a molecular weight of 266.77 g/mol. Its IUPAC name is 5-[chloro(oxolan-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran.

Molecular Properties

Compound Name5-[chloro(oxolan-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran
PubChem CID107294309
Molecular FormulaC15H19ClO2
Molecular Weight266.77 g/mol
Exact Mass266.11
IUPAC Name5-[chloro(oxolan-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran
SMILESCC1(C)COc2ccc(C(Cl)C3CCOC3)cc21
InChIInChI=1S/C15H19ClO2/c1-15(2)9-18-13-4-3-10(7-12(13)15)14(16)11-5-6-17-8-11/h3-4,7,11,14H,5-6,8-9H2,1-2H3
InChIKeyKRNNZBFYUAJAKB-UHFFFAOYSA-N
XLogP3.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 53.67
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

(3,3-dimethyl-2H-1-benzofuran-5-yl)-(oxan-3-yl)methanol
CID 107294006
5-[chloro-(2-methylcyclopropyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294248
N-[(3,3-dimethyl-2H-1-benzofuran-5-yl)-(oxan-3-yl)methyl]ethanamine
CID 107293755
5-(1-chloro-2-cycloheptylethyl)-3,3-dimethyl-2H-1-benzofuran
CID 107294337
cyclobutyl-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanamine
CID 107293439
cycloheptyl-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol
CID 107294029
5-[chloro-(3,5-dichlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294269
5-(1-chloro-3,3-dimethylbutyl)-3,3-dimethyl-2H-1-benzofuran
CID 107294244
5-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,3-dimethyl-2H-1-benzofuran
CID 107294225
5-[chloro-(3-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294378
2-cycloheptyl-1-(3,3-dimethyl-2H-1-benzofuran-5-yl)ethanol
CID 107294159
5-(1-bromo-2-methylpropyl)-3,3-dimethyl-2H-1-benzofuran
CID 107294445

Frequently Asked Questions

What is the IUPAC name of 5-[chloro(oxolan-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran?
The IUPAC name of 5-[chloro(oxolan-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran (CID 107294309) is 5-[chloro(oxolan-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran.
What is the SMILES notation for 5-[chloro(oxolan-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran?
The canonical SMILES for 5-[chloro(oxolan-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran is CC1(C)COc2ccc(C(Cl)C3CCOC3)cc21.
What is the InChIKey of 5-[chloro(oxolan-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran?
The InChIKey is KRNNZBFYUAJAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO2/c1-15(2)9-18-13-4-3-10(7-12(13)15)14(16)11-5-6-17-8-11/h3-4,7,11,14H,5-6,8-9H2,1-2H3.
What are the key properties of 5-[chloro(oxolan-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran?
5-[chloro(oxolan-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran has a molecular weight of 266.77 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro(oxolan-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran is sourced from PubChem (CID 107294309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).