5-(1-chloro-2-cycloheptylethyl)-3,3-dimethyl-2H-1-benzofuran

C19H27ClO — CID 107294337

IUPAC5-(1-chloro-2-cycloheptylethyl)-3,3-dimethyl-2H-1-benzofuran
SMILESCC1(C)COc2ccc(C(Cl)CC3CCCCCC3)cc21
InChIInChI=1S/C19H27ClO/c1-19(2)13-21-18-10-9-15(12-16(18)19)17(20)11-14-7-5-3-4-6-8-14/h9-10,12,14,17H,3-8,11,13H2,1-2H3
InChIKeyPAICPUMCGGTIPF-UHFFFAOYSA-N
MW306.88 g/mol
LogP6.00
Rot. Bonds3

About 5-(1-chloro-2-cycloheptylethyl)-3,3-dimethyl-2H-1-benzofuran

5-(1-chloro-2-cycloheptylethyl)-3,3-dimethyl-2H-1-benzofuran (PubChem CID 107294337) has the molecular formula C19H27ClO and a molecular weight of 306.88 g/mol. Its IUPAC name is 5-(1-chloro-2-cycloheptylethyl)-3,3-dimethyl-2H-1-benzofuran.

Molecular Properties

Compound Name5-(1-chloro-2-cycloheptylethyl)-3,3-dimethyl-2H-1-benzofuran
PubChem CID107294337
Molecular FormulaC19H27ClO
Molecular Weight306.88 g/mol
Exact Mass306.18
IUPAC Name5-(1-chloro-2-cycloheptylethyl)-3,3-dimethyl-2H-1-benzofuran
SMILESCC1(C)COc2ccc(C(Cl)CC3CCCCCC3)cc21
InChIInChI=1S/C19H27ClO/c1-19(2)13-21-18-10-9-15(12-16(18)19)17(20)11-14-7-5-3-4-6-8-14/h9-10,12,14,17H,3-8,11,13H2,1-2H3
InChIKeyPAICPUMCGGTIPF-UHFFFAOYSA-N
XLogP6.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.88
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-cycloheptyl-1-(3,3-dimethyl-2H-1-benzofuran-5-yl)ethanol
CID 107294159
cycloheptyl-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol
CID 107294029
5-(1-chloro-3,3-dimethylbutyl)-3,3-dimethyl-2H-1-benzofuran
CID 107294244
N-[cyclohexyl-(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]ethanamine
CID 107293750
cyclobutyl-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanamine
CID 107293439
3-cyclopentyl-1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-methylpropan-1-amine
CID 107293631
5-[chloro(oxolan-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294309
7-bicyclo[4.1.0]heptanyl-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol
CID 107294132
6-(1-chloro-2-cycloheptylethyl)-3,4-dihydro-2H-chromene
CID 114458684
5-[chloro-(2-methylcyclopropyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294248
5-[chloro-(3,5-dichlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294269
5-(1-chloro-2-cyclopentylethyl)-1,3-dihydro-2-benzofuran
CID 63019567

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloro-2-cycloheptylethyl)-3,3-dimethyl-2H-1-benzofuran?
The IUPAC name of 5-(1-chloro-2-cycloheptylethyl)-3,3-dimethyl-2H-1-benzofuran (CID 107294337) is 5-(1-chloro-2-cycloheptylethyl)-3,3-dimethyl-2H-1-benzofuran.
What is the SMILES notation for 5-(1-chloro-2-cycloheptylethyl)-3,3-dimethyl-2H-1-benzofuran?
The canonical SMILES for 5-(1-chloro-2-cycloheptylethyl)-3,3-dimethyl-2H-1-benzofuran is CC1(C)COc2ccc(C(Cl)CC3CCCCCC3)cc21.
What is the InChIKey of 5-(1-chloro-2-cycloheptylethyl)-3,3-dimethyl-2H-1-benzofuran?
The InChIKey is PAICPUMCGGTIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClO/c1-19(2)13-21-18-10-9-15(12-16(18)19)17(20)11-14-7-5-3-4-6-8-14/h9-10,12,14,17H,3-8,11,13H2,1-2H3.
What are the key properties of 5-(1-chloro-2-cycloheptylethyl)-3,3-dimethyl-2H-1-benzofuran?
5-(1-chloro-2-cycloheptylethyl)-3,3-dimethyl-2H-1-benzofuran has a molecular weight of 306.88 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloro-2-cycloheptylethyl)-3,3-dimethyl-2H-1-benzofuran is sourced from PubChem (CID 107294337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).