6-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine

C17H17ClO2 — CID 63433566

IUPAC6-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
SMILESCc1ccc(CC(Cl)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C17H17ClO2/c1-12-2-4-13(5-3-12)10-15(18)14-6-7-16-17(11-14)20-9-8-19-16/h2-7,11,15H,8-10H2,1H3
InChIKeyOBLMRNWMHJVPEJ-UHFFFAOYSA-N
MW288.77 g/mol
LogP4.29
Rot. Bonds3

About 6-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine

6-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 63433566) has the molecular formula C17H17ClO2 and a molecular weight of 288.77 g/mol. Its IUPAC name is 6-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID63433566
Molecular FormulaC17H17ClO2
Molecular Weight288.77 g/mol
Exact Mass288.09
IUPAC Name6-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
SMILESCc1ccc(CC(Cl)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C17H17ClO2/c1-12-2-4-13(5-3-12)10-15(18)14-6-7-16-17(11-14)20-9-8-19-16/h2-7,11,15H,8-10H2,1H3
InChIKeyOBLMRNWMHJVPEJ-UHFFFAOYSA-N
XLogP4.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 54.29
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

4-[2-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyridine
CID 66461797
6-[chloro-(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61086135
6-(1-chloropropyl)-2,3-dihydro-1,4-benzodioxine
CID 61083741
5-[1-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzodioxole
CID 55222555
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethylphenyl)ethanol
CID 62792009
1-(1,3-benzodioxol-5-yl)-N-methyl-2-(4-methylphenyl)ethanamine
CID 61064188
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-methylphenyl)acetamide
CID 9258530
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dimethylphenyl)ethanol
CID 62537163
2-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetaldehyde
CID 87256824
6-(3-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 66470243
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 99866264
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095

Frequently Asked Questions

What is the IUPAC name of 6-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine (CID 63433566) is 6-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine is Cc1ccc(CC(Cl)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 6-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is OBLMRNWMHJVPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO2/c1-12-2-4-13(5-3-12)10-15(18)14-6-7-16-17(11-14)20-9-8-19-16/h2-7,11,15H,8-10H2,1H3.
What are the key properties of 6-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine?
6-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 288.77 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 63433566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).