6-chloro-7-[chloro-(5-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine

C16H13Cl3O2 — CID 82874967

IUPAC6-chloro-7-[chloro-(5-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCc1ccc(Cl)cc1C(Cl)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C16H13Cl3O2/c1-9-2-3-10(17)6-11(9)16(19)12-7-14-15(8-13(12)18)21-5-4-20-14/h2-3,6-8,16H,4-5H2,1H3
InChIKeyUFRFVZNPHKOFHQ-UHFFFAOYSA-N
MW343.64 g/mol
LogP5.40
Rot. Bonds2

About 6-chloro-7-[chloro-(5-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine

6-chloro-7-[chloro-(5-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 82874967) has the molecular formula C16H13Cl3O2 and a molecular weight of 343.64 g/mol. Its IUPAC name is 6-chloro-7-[chloro-(5-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-chloro-7-[chloro-(5-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID82874967
Molecular FormulaC16H13Cl3O2
Molecular Weight343.64 g/mol
Exact Mass342.00
IUPAC Name6-chloro-7-[chloro-(5-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCc1ccc(Cl)cc1C(Cl)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C16H13Cl3O2/c1-9-2-3-10(17)6-11(9)16(19)12-7-14-15(8-13(12)18)21-5-4-20-14/h2-3,6-8,16H,4-5H2,1H3
InChIKeyUFRFVZNPHKOFHQ-UHFFFAOYSA-N
XLogP5.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.64
LogP ≤ 55.40
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

6-chloro-7-[chloro-(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63432735
6-chloro-7-[chloro-(3-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61086051
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-chloro-2-fluorophenyl)methanamine
CID 43330416
6-[chloro-(2,5-dichlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63433969
6-chloro-7-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 103404596
7-[bromo-(5-fluoro-2-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63444741
7-[bromo-(3-chloro-4-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63444784
2,4-dichloro-1-[chloro-(5-fluoro-2-methylphenyl)methyl]benzene
CID 55198991
4-chloro-2-[chloro-(4-chlorophenyl)methyl]-1-methylbenzene
CID 82891392
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol
CID 61082590
1,4-dichloro-2-[chloro-(2,4-dichlorophenyl)methyl]benzene
CID 63436201
7-[bromo-(2-fluoro-5-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63444787

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[chloro-(5-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-chloro-7-[chloro-(5-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine (CID 82874967) is 6-chloro-7-[chloro-(5-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-chloro-7-[chloro-(5-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-chloro-7-[chloro-(5-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine is Cc1ccc(Cl)cc1C(Cl)c1cc2c(cc1Cl)OCCO2.
What is the InChIKey of 6-chloro-7-[chloro-(5-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is UFRFVZNPHKOFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3O2/c1-9-2-3-10(17)6-11(9)16(19)12-7-14-15(8-13(12)18)21-5-4-20-14/h2-3,6-8,16H,4-5H2,1H3.
What are the key properties of 6-chloro-7-[chloro-(5-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
6-chloro-7-[chloro-(5-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 343.64 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[chloro-(5-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 82874967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).