6-chloro-7-[1-chloro-3-(oxan-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine

C16H20Cl2O3 — CID 63951582

IUPAC6-chloro-7-[1-chloro-3-(oxan-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine
SMILESClc1cc2c(cc1C(Cl)CCC1CCCCO1)OCCO2
InChIInChI=1S/C16H20Cl2O3/c17-13(5-4-11-3-1-2-6-19-11)12-9-15-16(10-14(12)18)21-8-7-20-15/h9-11,13H,1-8H2
InChIKeyFEKBFIQOEWJYMI-UHFFFAOYSA-N
MW331.24 g/mol
LogP4.74
Rot. Bonds4

About 6-chloro-7-[1-chloro-3-(oxan-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine

6-chloro-7-[1-chloro-3-(oxan-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 63951582) has the molecular formula C16H20Cl2O3 and a molecular weight of 331.24 g/mol. Its IUPAC name is 6-chloro-7-[1-chloro-3-(oxan-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-chloro-7-[1-chloro-3-(oxan-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID63951582
Molecular FormulaC16H20Cl2O3
Molecular Weight331.24 g/mol
Exact Mass330.08
IUPAC Name6-chloro-7-[1-chloro-3-(oxan-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine
SMILESClc1cc2c(cc1C(Cl)CCC1CCCCO1)OCCO2
InChIInChI=1S/C16H20Cl2O3/c17-13(5-4-11-3-1-2-6-19-11)12-9-15-16(10-14(12)18)21-8-7-20-15/h9-11,13H,1-8H2
InChIKeyFEKBFIQOEWJYMI-UHFFFAOYSA-N
XLogP4.74
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[3-chloro-3-(2-chloro-4,5-dimethylphenyl)propyl]oxane
CID 113319573
2-[3-chloro-3-(2,4-dichlorophenyl)propyl]oxane
CID 63951587
7-[1-bromo-2-(oxolan-2-yl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 65158318
2-[3-chloro-3-(2,4-difluoro-5-methylphenyl)propyl]oxane
CID 79730448
7-(1-bromo-3-cyclohexylpropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63444656
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopentylpropan-1-amine
CID 43152782
2-[3-(4-bromo-5-chloro-2-fluorophenyl)-3-chloropropyl]oxolane
CID 105399614
8-(1-bromo-3-cyclopentylpropyl)-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
CID 63444731
2-[3-chloro-3-(5-chlorothiophen-2-yl)propyl]oxane
CID 63950981
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopentylmethanamine
CID 43152791
2-[3-chloro-3-(3,5-dimethylthiophen-2-yl)propyl]oxane
CID 81157629
7-chloro-8-[chloro(cyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433297

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[1-chloro-3-(oxan-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-chloro-7-[1-chloro-3-(oxan-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine (CID 63951582) is 6-chloro-7-[1-chloro-3-(oxan-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-chloro-7-[1-chloro-3-(oxan-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-chloro-7-[1-chloro-3-(oxan-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine is Clc1cc2c(cc1C(Cl)CCC1CCCCO1)OCCO2.
What is the InChIKey of 6-chloro-7-[1-chloro-3-(oxan-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is FEKBFIQOEWJYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2O3/c17-13(5-4-11-3-1-2-6-19-11)12-9-15-16(10-14(12)18)21-8-7-20-15/h9-11,13H,1-8H2.
What are the key properties of 6-chloro-7-[1-chloro-3-(oxan-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine?
6-chloro-7-[1-chloro-3-(oxan-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 331.24 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[1-chloro-3-(oxan-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 63951582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).