5-[1-chloro-3-(oxan-2-yl)propyl]-2,2-dimethyl-3H-1-benzofuran

C18H25ClO2 — CID 63951987

IUPAC5-[1-chloro-3-(oxan-2-yl)propyl]-2,2-dimethyl-3H-1-benzofuran
SMILESCC1(C)Cc2cc(C(Cl)CCC3CCCCO3)ccc2O1
InChIInChI=1S/C18H25ClO2/c1-18(2)12-14-11-13(6-9-17(14)21-18)16(19)8-7-15-5-3-4-10-20-15/h6,9,11,15-16H,3-5,7-8,10,12H2,1-2H3
InChIKeyXJCBGCILVZKJAU-UHFFFAOYSA-N
MW308.85 g/mol
LogP5.03
Rot. Bonds4

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

5-[1-chloro-3-(oxan-2-yl)propyl]-2,2-dimethyl-3H-1-benzofuran (PubChem CID 63951987) has the molecular formula C18H25ClO2 and a molecular weight of 308.85 g/mol. Its IUPAC name is 5-[1-chloro-3-(oxan-2-yl)propyl]-2,2-dimethyl-3H-1-benzofuran.

Molecular Properties

Compound Name5-[1-chloro-3-(oxan-2-yl)propyl]-2,2-dimethyl-3H-1-benzofuran
PubChem CID63951987
Molecular FormulaC18H25ClO2
Molecular Weight308.85 g/mol
Exact Mass308.15
IUPAC Name5-[1-chloro-3-(oxan-2-yl)propyl]-2,2-dimethyl-3H-1-benzofuran
SMILESCC1(C)Cc2cc(C(Cl)CCC3CCCCO3)ccc2O1
InChIInChI=1S/C18H25ClO2/c1-18(2)12-14-11-13(6-9-17(14)21-18)16(19)8-7-15-5-3-4-10-20-15/h6,9,11,15-16H,3-5,7-8,10,12H2,1-2H3
InChIKeyXJCBGCILVZKJAU-UHFFFAOYSA-N
XLogP5.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.85
LogP ≤ 55.03
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

1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-methyl-2-(oxolan-2-yl)ethanamine
CID 65156251
5-[1-chloro-3-(oxolan-2-yl)propyl]-1,3-dihydro-2-benzofuran
CID 65157835
5-[chloro-(2,2-dimethylcyclohexyl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 107182362
cyclopentyl-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanol
CID 55061675
6-[1-chloro-3-(oxolan-2-yl)propyl]-4H-1,4-benzoxazin-3-one
CID 65158057
2-[3-chloro-3-(4-methoxy-3,5-dimethylphenyl)propyl]oxane
CID 83067757
2-[3-chloro-3-(6-methoxynaphthalen-2-yl)propyl]oxolane
CID 65157833
2-[3-chloro-3-(2-chloro-4,5-dimethylphenyl)propyl]oxane
CID 113319573
2-[3-(3-bromo-4-methoxyphenyl)-3-chloropropyl]oxolane
CID 65158142
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3-(oxan-2-yl)propan-1-ol
CID 107294030
5-[1-bromo-3-(oxan-2-yl)propyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294488
5-[1-chloro-3-(oxolan-2-yl)propyl]-1,3-dihydrobenzimidazol-2-one
CID 65158100

Frequently Asked Questions

What is the IUPAC name of 5-[1-chloro-3-(oxan-2-yl)propyl]-2,2-dimethyl-3H-1-benzofuran?
The IUPAC name of 5-[1-chloro-3-(oxan-2-yl)propyl]-2,2-dimethyl-3H-1-benzofuran (CID 63951987) is 5-[1-chloro-3-(oxan-2-yl)propyl]-2,2-dimethyl-3H-1-benzofuran.
What is the SMILES notation for 5-[1-chloro-3-(oxan-2-yl)propyl]-2,2-dimethyl-3H-1-benzofuran?
The canonical SMILES for 5-[1-chloro-3-(oxan-2-yl)propyl]-2,2-dimethyl-3H-1-benzofuran is CC1(C)Cc2cc(C(Cl)CCC3CCCCO3)ccc2O1.
What is the InChIKey of 5-[1-chloro-3-(oxan-2-yl)propyl]-2,2-dimethyl-3H-1-benzofuran?
The InChIKey is XJCBGCILVZKJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClO2/c1-18(2)12-14-11-13(6-9-17(14)21-18)16(19)8-7-15-5-3-4-10-20-15/h6,9,11,15-16H,3-5,7-8,10,12H2,1-2H3.
What are the key properties of 5-[1-chloro-3-(oxan-2-yl)propyl]-2,2-dimethyl-3H-1-benzofuran?
5-[1-chloro-3-(oxan-2-yl)propyl]-2,2-dimethyl-3H-1-benzofuran has a molecular weight of 308.85 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-chloro-3-(oxan-2-yl)propyl]-2,2-dimethyl-3H-1-benzofuran is sourced from PubChem (CID 63951987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).