3-(6-bromo-4,7-dimethoxy-1,3-benzodioxol-5-yl)-6,7-dimethoxychromen-4-one

C20H17BrO8 — CID 71461759

IUPAC3-(6-bromo-4,7-dimethoxy-1,3-benzodioxol-5-yl)-6,7-dimethoxychromen-4-one
SMILESCOc1cc2occ(-c3c(Br)c(OC)c4c(c3OC)OCO4)c(=O)c2cc1OC
InChIInChI=1S/C20H17BrO8/c1-23-12-5-9-11(6-13(12)24-2)27-7-10(16(9)22)14-15(21)18(26-4)20-19(17(14)25-3)28-8-29-20/h5-7H,8H2,1-4H3
InChIKeyMPXILXDOAYCMSA-UHFFFAOYSA-N
MW465.25 g/mol
LogP3.99
Rot. Bonds5

About 3-(6-bromo-4,7-dimethoxy-1,3-benzodioxol-5-yl)-6,7-dimethoxychromen-4-one

3-(6-bromo-4,7-dimethoxy-1,3-benzodioxol-5-yl)-6,7-dimethoxychromen-4-one (PubChem CID 71461759) has the molecular formula C20H17BrO8 and a molecular weight of 465.25 g/mol. Its IUPAC name is 3-(6-bromo-4,7-dimethoxy-1,3-benzodioxol-5-yl)-6,7-dimethoxychromen-4-one.

Molecular Properties

Compound Name3-(6-bromo-4,7-dimethoxy-1,3-benzodioxol-5-yl)-6,7-dimethoxychromen-4-one
PubChem CID71461759
Molecular FormulaC20H17BrO8
Molecular Weight465.25 g/mol
Exact Mass464.01
IUPAC Name3-(6-bromo-4,7-dimethoxy-1,3-benzodioxol-5-yl)-6,7-dimethoxychromen-4-one
SMILESCOc1cc2occ(-c3c(Br)c(OC)c4c(c3OC)OCO4)c(=O)c2cc1OC
InChIInChI=1S/C20H17BrO8/c1-23-12-5-9-11(6-13(12)24-2)27-7-10(16(9)22)14-15(21)18(26-4)20-19(17(14)25-3)28-8-29-20/h5-7H,8H2,1-4H3
InChIKeyMPXILXDOAYCMSA-UHFFFAOYSA-N
XLogP3.99
TPSA85.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.25
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-4,7-dimethoxy-1,3-benzodioxol-5-yl)-6,7-dimethoxychromen-4-one?
The IUPAC name of 3-(6-bromo-4,7-dimethoxy-1,3-benzodioxol-5-yl)-6,7-dimethoxychromen-4-one (CID 71461759) is 3-(6-bromo-4,7-dimethoxy-1,3-benzodioxol-5-yl)-6,7-dimethoxychromen-4-one.
What is the SMILES notation for 3-(6-bromo-4,7-dimethoxy-1,3-benzodioxol-5-yl)-6,7-dimethoxychromen-4-one?
The canonical SMILES for 3-(6-bromo-4,7-dimethoxy-1,3-benzodioxol-5-yl)-6,7-dimethoxychromen-4-one is COc1cc2occ(-c3c(Br)c(OC)c4c(c3OC)OCO4)c(=O)c2cc1OC.
What is the InChIKey of 3-(6-bromo-4,7-dimethoxy-1,3-benzodioxol-5-yl)-6,7-dimethoxychromen-4-one?
The InChIKey is MPXILXDOAYCMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrO8/c1-23-12-5-9-11(6-13(12)24-2)27-7-10(16(9)22)14-15(21)18(26-4)20-19(17(14)25-3)28-8-29-20/h5-7H,8H2,1-4H3.
What are the key properties of 3-(6-bromo-4,7-dimethoxy-1,3-benzodioxol-5-yl)-6,7-dimethoxychromen-4-one?
3-(6-bromo-4,7-dimethoxy-1,3-benzodioxol-5-yl)-6,7-dimethoxychromen-4-one has a molecular weight of 465.25 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-4,7-dimethoxy-1,3-benzodioxol-5-yl)-6,7-dimethoxychromen-4-one is sourced from PubChem (CID 71461759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).