7-(3-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran

C15H21ClO — CID 114747050

IUPAC7-(3-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran
SMILESCC(C)(C)C(Cl)CCc1cccc2c1OCC2
InChIInChI=1S/C15H21ClO/c1-15(2,3)13(16)8-7-11-5-4-6-12-9-10-17-14(11)12/h4-6,13H,7-10H2,1-3H3
InChIKeyVCQNCKDBVGIHFQ-UHFFFAOYSA-N
MW252.78 g/mol
LogP4.21
Rot. Bonds3

About 7-(3-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran

7-(3-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran (PubChem CID 114747050) has the molecular formula C15H21ClO and a molecular weight of 252.78 g/mol. Its IUPAC name is 7-(3-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name7-(3-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran
PubChem CID114747050
Molecular FormulaC15H21ClO
Molecular Weight252.78 g/mol
Exact Mass252.13
IUPAC Name7-(3-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran
SMILESCC(C)(C)C(Cl)CCc1cccc2c1OCC2
InChIInChI=1S/C15H21ClO/c1-15(2,3)13(16)8-7-11-5-4-6-12-9-10-17-14(11)12/h4-6,13H,7-10H2,1-3H3
InChIKeyVCQNCKDBVGIHFQ-UHFFFAOYSA-N
XLogP4.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.78
LogP ≤ 54.21
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

7-(3-bromo-4-methylpentyl)-2,3-dihydro-1-benzofuran
CID 114747068
(2R)-4-(2,3-dihydro-1-benzofuran-7-yl)butan-2-amine
CID 131577312
1-(3,4-dihydro-2H-chromen-8-yl)-N,4,4-trimethylpentan-3-amine
CID 114746942
N-[2-(2,3-dihydro-1-benzofuran-7-yl)ethyl]propan-2-amine
CID 114746763
3-(2,3-dihydro-1-benzofuran-7-yl)-N-methylpropan-1-amine
CID 114746889
3-(2,3-dihydro-1-benzofuran-7-yl)-N,N-dimethylpropan-1-amine
CID 170866001
1-(3,4-dihydro-2H-chromen-8-yl)pentan-3-amine
CID 114746879
7-(2-isocyanoethyl)-2,3-dihydro-1-benzofuran
CID 83481550
3-(2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid
CID 117314085
3-(2,3-dihydro-1-benzofuran-7-yl)-2-methylpropanal
CID 114746856
4-(3,4-dihydro-2H-chromen-8-yl)-N-propylbutan-2-amine
CID 114746902
8-(2-methylpropyl)-3,4-dihydro-2H-chromene
CID 160635539

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran?
The IUPAC name of 7-(3-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran (CID 114747050) is 7-(3-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 7-(3-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran?
The canonical SMILES for 7-(3-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran is CC(C)(C)C(Cl)CCc1cccc2c1OCC2.
What is the InChIKey of 7-(3-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran?
The InChIKey is VCQNCKDBVGIHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO/c1-15(2,3)13(16)8-7-11-5-4-6-12-9-10-17-14(11)12/h4-6,13H,7-10H2,1-3H3.
What are the key properties of 7-(3-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran?
7-(3-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran has a molecular weight of 252.78 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 114747050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).