2-[(4-butan-2-ylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran

C19H21ClO — CID 63430500

IUPAC2-[(4-butan-2-ylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran
SMILESCCC(C)c1ccc(C(Cl)C2Cc3ccccc3O2)cc1
InChIInChI=1S/C19H21ClO/c1-3-13(2)14-8-10-15(11-9-14)19(20)18-12-16-6-4-5-7-17(16)21-18/h4-11,13,18-19H,3,12H2,1-2H3
InChIKeyGUDKUMCHNQAZTM-UHFFFAOYSA-N
MW300.83 g/mol
LogP5.48
Rot. Bonds4

About 2-[(4-butan-2-ylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran

2-[(4-butan-2-ylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran (PubChem CID 63430500) has the molecular formula C19H21ClO and a molecular weight of 300.83 g/mol. Its IUPAC name is 2-[(4-butan-2-ylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name2-[(4-butan-2-ylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran
PubChem CID63430500
Molecular FormulaC19H21ClO
Molecular Weight300.83 g/mol
Exact Mass300.13
IUPAC Name2-[(4-butan-2-ylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran
SMILESCCC(C)c1ccc(C(Cl)C2Cc3ccccc3O2)cc1
InChIInChI=1S/C19H21ClO/c1-3-13(2)14-8-10-15(11-9-14)19(20)18-12-16-6-4-5-7-17(16)21-18/h4-11,13,18-19H,3,12H2,1-2H3
InChIKeyGUDKUMCHNQAZTM-UHFFFAOYSA-N
XLogP5.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.83
LogP ≤ 55.48
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-[chloro-(4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 55198304
2-[chloro-(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 79747393
2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 65297293
2-[chloro(2,3-dihydro-1-benzofuran-5-yl)methyl]-2,3-dihydro-1-benzofuran
CID 61086355
1-(2,3-dihydro-1-benzofuran-2-yl)-3-ethylpentan-1-amine
CID 82922849
2-(3-chloro-2-methylpentyl)-2,3-dihydro-1-benzofuran
CID 66363434
2-[chloro-(2,5-dimethylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 63434026
[(4-butan-2-ylphenyl)-chloromethyl]cyclooctane
CID 65023335
2-[bromo-(4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 63437355
1-(2,3-dihydro-1-benzofuran-2-yl)-N-methyl-1-(4-propylphenyl)methanamine
CID 43484908
2-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran
CID 79991267
N-[2,3-dihydro-1-benzofuran-2-yl-(4-methylphenyl)methyl]propan-1-amine
CID 43495091

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butan-2-ylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 2-[(4-butan-2-ylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran (CID 63430500) is 2-[(4-butan-2-ylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 2-[(4-butan-2-ylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 2-[(4-butan-2-ylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran is CCC(C)c1ccc(C(Cl)C2Cc3ccccc3O2)cc1.
What is the InChIKey of 2-[(4-butan-2-ylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran?
The InChIKey is GUDKUMCHNQAZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO/c1-3-13(2)14-8-10-15(11-9-14)19(20)18-12-16-6-4-5-7-17(16)21-18/h4-11,13,18-19H,3,12H2,1-2H3.
What are the key properties of 2-[(4-butan-2-ylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran?
2-[(4-butan-2-ylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran has a molecular weight of 300.83 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butan-2-ylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 63430500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).