5-(1-chloro-2-ethylhexyl)-2-methyl-2,3-dihydro-1-benzofuran

C17H25ClO — CID 63436804

IUPAC5-(1-chloro-2-ethylhexyl)-2-methyl-2,3-dihydro-1-benzofuran
SMILESCCCCC(CC)C(Cl)c1ccc2c(c1)CC(C)O2
InChIInChI=1S/C17H25ClO/c1-4-6-7-13(5-2)17(18)14-8-9-16-15(11-14)10-12(3)19-16/h8-9,11-13,17H,4-7,10H2,1-3H3
InChIKeyAVIFYNLGNLYELT-UHFFFAOYSA-N
MW280.84 g/mol
LogP5.51
Rot. Bonds6

About 5-(1-chloro-2-ethylhexyl)-2-methyl-2,3-dihydro-1-benzofuran

5-(1-chloro-2-ethylhexyl)-2-methyl-2,3-dihydro-1-benzofuran (PubChem CID 63436804) has the molecular formula C17H25ClO and a molecular weight of 280.84 g/mol. Its IUPAC name is 5-(1-chloro-2-ethylhexyl)-2-methyl-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-(1-chloro-2-ethylhexyl)-2-methyl-2,3-dihydro-1-benzofuran
PubChem CID63436804
Molecular FormulaC17H25ClO
Molecular Weight280.84 g/mol
Exact Mass280.16
IUPAC Name5-(1-chloro-2-ethylhexyl)-2-methyl-2,3-dihydro-1-benzofuran
SMILESCCCCC(CC)C(Cl)c1ccc2c(c1)CC(C)O2
InChIInChI=1S/C17H25ClO/c1-4-6-7-13(5-2)17(18)14-8-9-16-15(11-14)10-12(3)19-16/h8-9,11-13,17H,4-7,10H2,1-3H3
InChIKeyAVIFYNLGNLYELT-UHFFFAOYSA-N
XLogP5.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.84
LogP ≤ 55.51
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-ethyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)hexan-1-amine
CID 43297172
1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)pentan-1-amine
CID 43297168
5-(1-chloroheptyl)-2-methyl-2,3-dihydro-1-benzofuran
CID 114753527
N,2-diethyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)butan-1-amine
CID 43493507
5-(1-bromodecyl)-2-methyl-2,3-dihydro-1-benzofuran
CID 65428516
2-ethyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N-propylbutan-1-amine
CID 43498124
5-(1-bromobutyl)-2-methyl-2,3-dihydro-1-benzofuran
CID 63443124
(1R)-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-ol
CID 82758743
(1R)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-amine
CID 42129700
5-(1-chloro-2-methylsulfonylpropyl)-2-methyl-2,3-dihydro-1-benzofuran
CID 113422351
2-methyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)pentan-1-ol
CID 61082441
5-(1-bromo-2-methylpentyl)-2-methyl-2,3-dihydro-1-benzofuran
CID 55199936

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloro-2-ethylhexyl)-2-methyl-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-(1-chloro-2-ethylhexyl)-2-methyl-2,3-dihydro-1-benzofuran (CID 63436804) is 5-(1-chloro-2-ethylhexyl)-2-methyl-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-(1-chloro-2-ethylhexyl)-2-methyl-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-(1-chloro-2-ethylhexyl)-2-methyl-2,3-dihydro-1-benzofuran is CCCCC(CC)C(Cl)c1ccc2c(c1)CC(C)O2.
What is the InChIKey of 5-(1-chloro-2-ethylhexyl)-2-methyl-2,3-dihydro-1-benzofuran?
The InChIKey is AVIFYNLGNLYELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClO/c1-4-6-7-13(5-2)17(18)14-8-9-16-15(11-14)10-12(3)19-16/h8-9,11-13,17H,4-7,10H2,1-3H3.
What are the key properties of 5-(1-chloro-2-ethylhexyl)-2-methyl-2,3-dihydro-1-benzofuran?
5-(1-chloro-2-ethylhexyl)-2-methyl-2,3-dihydro-1-benzofuran has a molecular weight of 280.84 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloro-2-ethylhexyl)-2-methyl-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 63436804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).