5-bromo-2-[(5-bromo-2,6-dimethyl-1,3-benzodioxol-2-yl)methyl]-2,6-dimethyl-1,3-benzodioxole

C19H18Br2O4 — CID 102076215

IUPAC5-bromo-2-[(5-bromo-2,6-dimethyl-1,3-benzodioxol-2-yl)methyl]-2,6-dimethyl-1,3-benzodioxole
SMILESCc1cc2c(cc1Br)OC(C)(CC1(C)Oc3cc(C)c(Br)cc3O1)O2
InChIInChI=1S/C19H18Br2O4/c1-10-5-14-16(7-12(10)20)24-18(3,22-14)9-19(4)23-15-6-11(2)13(21)8-17(15)25-19/h5-8H,9H2,1-4H3
InChIKeySQXYDKREQAHRQZ-UHFFFAOYSA-N
MW470.16 g/mol
LogP5.89
Rot. Bonds2

About 5-bromo-2-[(5-bromo-2,6-dimethyl-1,3-benzodioxol-2-yl)methyl]-2,6-dimethyl-1,3-benzodioxole

5-bromo-2-[(5-bromo-2,6-dimethyl-1,3-benzodioxol-2-yl)methyl]-2,6-dimethyl-1,3-benzodioxole (PubChem CID 102076215) has the molecular formula C19H18Br2O4 and a molecular weight of 470.16 g/mol. Its IUPAC name is 5-bromo-2-[(5-bromo-2,6-dimethyl-1,3-benzodioxol-2-yl)methyl]-2,6-dimethyl-1,3-benzodioxole.

Molecular Properties

Compound Name5-bromo-2-[(5-bromo-2,6-dimethyl-1,3-benzodioxol-2-yl)methyl]-2,6-dimethyl-1,3-benzodioxole
PubChem CID102076215
Molecular FormulaC19H18Br2O4
Molecular Weight470.16 g/mol
Exact Mass467.96
IUPAC Name5-bromo-2-[(5-bromo-2,6-dimethyl-1,3-benzodioxol-2-yl)methyl]-2,6-dimethyl-1,3-benzodioxole
SMILESCc1cc2c(cc1Br)OC(C)(CC1(C)Oc3cc(C)c(Br)cc3O1)O2
InChIInChI=1S/C19H18Br2O4/c1-10-5-14-16(7-12(10)20)24-18(3,22-14)9-19(4)23-15-6-11(2)13(21)8-17(15)25-19/h5-8H,9H2,1-4H3
InChIKeySQXYDKREQAHRQZ-UHFFFAOYSA-N
XLogP5.89
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.16
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(5-bromo-2,6-dimethyl-1,3-benzodioxol-2-yl)methyl]-2,6-dimethyl-1,3-benzodioxole?
The IUPAC name of 5-bromo-2-[(5-bromo-2,6-dimethyl-1,3-benzodioxol-2-yl)methyl]-2,6-dimethyl-1,3-benzodioxole (CID 102076215) is 5-bromo-2-[(5-bromo-2,6-dimethyl-1,3-benzodioxol-2-yl)methyl]-2,6-dimethyl-1,3-benzodioxole.
What is the SMILES notation for 5-bromo-2-[(5-bromo-2,6-dimethyl-1,3-benzodioxol-2-yl)methyl]-2,6-dimethyl-1,3-benzodioxole?
The canonical SMILES for 5-bromo-2-[(5-bromo-2,6-dimethyl-1,3-benzodioxol-2-yl)methyl]-2,6-dimethyl-1,3-benzodioxole is Cc1cc2c(cc1Br)OC(C)(CC1(C)Oc3cc(C)c(Br)cc3O1)O2.
What is the InChIKey of 5-bromo-2-[(5-bromo-2,6-dimethyl-1,3-benzodioxol-2-yl)methyl]-2,6-dimethyl-1,3-benzodioxole?
The InChIKey is SQXYDKREQAHRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Br2O4/c1-10-5-14-16(7-12(10)20)24-18(3,22-14)9-19(4)23-15-6-11(2)13(21)8-17(15)25-19/h5-8H,9H2,1-4H3.
What are the key properties of 5-bromo-2-[(5-bromo-2,6-dimethyl-1,3-benzodioxol-2-yl)methyl]-2,6-dimethyl-1,3-benzodioxole?
5-bromo-2-[(5-bromo-2,6-dimethyl-1,3-benzodioxol-2-yl)methyl]-2,6-dimethyl-1,3-benzodioxole has a molecular weight of 470.16 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(5-bromo-2,6-dimethyl-1,3-benzodioxol-2-yl)methyl]-2,6-dimethyl-1,3-benzodioxole is sourced from PubChem (CID 102076215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).