4-bromo-7-[(4-bromo-2-methyl-1H-inden-1-yl)methyl]-6-methyl-8aH-cyclopenta[f][1,3]benzodioxole

C22H18Br2O2 — CID 87245503

IUPAC4-bromo-7-[(4-bromo-2-methyl-1H-inden-1-yl)methyl]-6-methyl-8aH-cyclopenta[f][1,3]benzodioxole
SMILESCC1=Cc2c(Br)cccc2C1CC1=C(C)C=C2C1=CC1OCOC1=C2Br
InChIInChI=1S/C22H18Br2O2/c1-11-6-17-13(4-3-5-19(17)23)14(11)8-15-12(2)7-18-16(15)9-20-22(21(18)24)26-10-25-20/h3-7,9,14,20H,8,10H2,1-2H3
InChIKeyDGZPIHQWDCZHMH-UHFFFAOYSA-N
MW474.19 g/mol
LogP6.52
Rot. Bonds2

About 4-bromo-7-[(4-bromo-2-methyl-1H-inden-1-yl)methyl]-6-methyl-8aH-cyclopenta[f][1,3]benzodioxole

4-bromo-7-[(4-bromo-2-methyl-1H-inden-1-yl)methyl]-6-methyl-8aH-cyclopenta[f][1,3]benzodioxole (PubChem CID 87245503) has the molecular formula C22H18Br2O2 and a molecular weight of 474.19 g/mol. Its IUPAC name is 4-bromo-7-[(4-bromo-2-methyl-1H-inden-1-yl)methyl]-6-methyl-8aH-cyclopenta[f][1,3]benzodioxole.

Molecular Properties

Compound Name4-bromo-7-[(4-bromo-2-methyl-1H-inden-1-yl)methyl]-6-methyl-8aH-cyclopenta[f][1,3]benzodioxole
PubChem CID87245503
Molecular FormulaC22H18Br2O2
Molecular Weight474.19 g/mol
Exact Mass471.97
IUPAC Name4-bromo-7-[(4-bromo-2-methyl-1H-inden-1-yl)methyl]-6-methyl-8aH-cyclopenta[f][1,3]benzodioxole
SMILESCC1=Cc2c(Br)cccc2C1CC1=C(C)C=C2C1=CC1OCOC1=C2Br
InChIInChI=1S/C22H18Br2O2/c1-11-6-17-13(4-3-5-19(17)23)14(11)8-15-12(2)7-18-16(15)9-20-22(21(18)24)26-10-25-20/h3-7,9,14,20H,8,10H2,1-2H3
InChIKeyDGZPIHQWDCZHMH-UHFFFAOYSA-N
XLogP6.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.19
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-[(4-bromo-2-methyl-1H-inden-1-yl)methyl]-6-methyl-8aH-cyclopenta[f][1,3]benzodioxole?
The IUPAC name of 4-bromo-7-[(4-bromo-2-methyl-1H-inden-1-yl)methyl]-6-methyl-8aH-cyclopenta[f][1,3]benzodioxole (CID 87245503) is 4-bromo-7-[(4-bromo-2-methyl-1H-inden-1-yl)methyl]-6-methyl-8aH-cyclopenta[f][1,3]benzodioxole.
What is the SMILES notation for 4-bromo-7-[(4-bromo-2-methyl-1H-inden-1-yl)methyl]-6-methyl-8aH-cyclopenta[f][1,3]benzodioxole?
The canonical SMILES for 4-bromo-7-[(4-bromo-2-methyl-1H-inden-1-yl)methyl]-6-methyl-8aH-cyclopenta[f][1,3]benzodioxole is CC1=Cc2c(Br)cccc2C1CC1=C(C)C=C2C1=CC1OCOC1=C2Br.
What is the InChIKey of 4-bromo-7-[(4-bromo-2-methyl-1H-inden-1-yl)methyl]-6-methyl-8aH-cyclopenta[f][1,3]benzodioxole?
The InChIKey is DGZPIHQWDCZHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Br2O2/c1-11-6-17-13(4-3-5-19(17)23)14(11)8-15-12(2)7-18-16(15)9-20-22(21(18)24)26-10-25-20/h3-7,9,14,20H,8,10H2,1-2H3.
What are the key properties of 4-bromo-7-[(4-bromo-2-methyl-1H-inden-1-yl)methyl]-6-methyl-8aH-cyclopenta[f][1,3]benzodioxole?
4-bromo-7-[(4-bromo-2-methyl-1H-inden-1-yl)methyl]-6-methyl-8aH-cyclopenta[f][1,3]benzodioxole has a molecular weight of 474.19 g/mol, XLogP of 6.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-[(4-bromo-2-methyl-1H-inden-1-yl)methyl]-6-methyl-8aH-cyclopenta[f][1,3]benzodioxole is sourced from PubChem (CID 87245503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).