5-bromo-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-10-ol

C16H17BrO4 — CID 102145572

IUPAC5-bromo-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-10-ol
SMILESCOc1cc(OC)c2c(O)c3c(c(Br)c2c1)CC(C)OC3
InChIInChI=1S/C16H17BrO4/c1-8-4-10-12(7-21-8)16(18)14-11(15(10)17)5-9(19-2)6-13(14)20-3/h5-6,8,18H,4,7H2,1-3H3
InChIKeyCDEUFCOTJPBFIT-UHFFFAOYSA-N
MW353.21 g/mol
LogP3.79
Rot. Bonds2

About 5-bromo-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-10-ol

5-bromo-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-10-ol (PubChem CID 102145572) has the molecular formula C16H17BrO4 and a molecular weight of 353.21 g/mol. Its IUPAC name is 5-bromo-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-10-ol.

Molecular Properties

Compound Name5-bromo-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-10-ol
PubChem CID102145572
Molecular FormulaC16H17BrO4
Molecular Weight353.21 g/mol
Exact Mass352.03
IUPAC Name5-bromo-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-10-ol
SMILESCOc1cc(OC)c2c(O)c3c(c(Br)c2c1)CC(C)OC3
InChIInChI=1S/C16H17BrO4/c1-8-4-10-12(7-21-8)16(18)14-11(15(10)17)5-9(19-2)6-13(14)20-3/h5-6,8,18H,4,7H2,1-3H3
InChIKeyCDEUFCOTJPBFIT-UHFFFAOYSA-N
XLogP3.79
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-10-ol?
The IUPAC name of 5-bromo-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-10-ol (CID 102145572) is 5-bromo-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-10-ol.
What is the SMILES notation for 5-bromo-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-10-ol?
The canonical SMILES for 5-bromo-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-10-ol is COc1cc(OC)c2c(O)c3c(c(Br)c2c1)CC(C)OC3.
What is the InChIKey of 5-bromo-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-10-ol?
The InChIKey is CDEUFCOTJPBFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO4/c1-8-4-10-12(7-21-8)16(18)14-11(15(10)17)5-9(19-2)6-13(14)20-3/h5-6,8,18H,4,7H2,1-3H3.
What are the key properties of 5-bromo-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-10-ol?
5-bromo-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-10-ol has a molecular weight of 353.21 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-10-ol is sourced from PubChem (CID 102145572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).