6-[chloro-(2,3-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine

C17H17ClO2 — CID 63434057

IUPAC6-[chloro-(2,3-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCc1cccc(C(Cl)c2ccc3c(c2)OCCO3)c1C
InChIInChI=1S/C17H17ClO2/c1-11-4-3-5-14(12(11)2)17(18)13-6-7-15-16(10-13)20-9-8-19-15/h3-7,10,17H,8-9H2,1-2H3
InChIKeyARJYTIDUHWHCNM-UHFFFAOYSA-N
MW288.77 g/mol
LogP4.40
Rot. Bonds2

About 6-[chloro-(2,3-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine

6-[chloro-(2,3-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 63434057) has the molecular formula C17H17ClO2 and a molecular weight of 288.77 g/mol. Its IUPAC name is 6-[chloro-(2,3-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[chloro-(2,3-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID63434057
Molecular FormulaC17H17ClO2
Molecular Weight288.77 g/mol
Exact Mass288.09
IUPAC Name6-[chloro-(2,3-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCc1cccc(C(Cl)c2ccc3c(c2)OCCO3)c1C
InChIInChI=1S/C17H17ClO2/c1-11-4-3-5-14(12(11)2)17(18)13-6-7-15-16(10-13)20-9-8-19-15/h3-7,10,17H,8-9H2,1-2H3
InChIKeyARJYTIDUHWHCNM-UHFFFAOYSA-N
XLogP4.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 54.40
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

7-[chloro-(2,3-dichlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63429460
6-[chloro-(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61086135
1-[chloro-(3,4-difluorophenyl)methyl]-2,3-dimethylbenzene
CID 63431750
6-[chloro-(2,6-dichlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63434010
6-[chloro-(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61084137
1-[chloro(phenyl)methyl]-2,3-dimethylbenzene
CID 13105628
6-[chloro-(2,5-dichlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63433969
6-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 82799538
6-(1-chloropropyl)-2,3-dihydro-1,4-benzodioxine
CID 61083741
7-[chloro-(3,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63429848
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dimethylphenoxy)ethanamine
CID 16786500
7-[(3-bromo-4-methylphenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 81460256

Frequently Asked Questions

What is the IUPAC name of 6-[chloro-(2,3-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[chloro-(2,3-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine (CID 63434057) is 6-[chloro-(2,3-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[chloro-(2,3-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[chloro-(2,3-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine is Cc1cccc(C(Cl)c2ccc3c(c2)OCCO3)c1C.
What is the InChIKey of 6-[chloro-(2,3-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is ARJYTIDUHWHCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO2/c1-11-4-3-5-14(12(11)2)17(18)13-6-7-15-16(10-13)20-9-8-19-15/h3-7,10,17H,8-9H2,1-2H3.
What are the key properties of 6-[chloro-(2,3-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
6-[chloro-(2,3-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 288.77 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro-(2,3-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 63434057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).