7-bromo-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-3,4-dihydro-2H-xanthene-1,9-dione

C19H21BrO7 — CID 25128500

IUPAC7-bromo-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-3,4-dihydro-2H-xanthene-1,9-dione
SMILESCOCCOCOC1CCC(=O)c2c1oc1cc(C)c(Br)c(OC)c1c2=O
InChIInChI=1S/C19H21BrO7/c1-10-8-13-15(19(24-3)16(10)20)17(22)14-11(21)4-5-12(18(14)27-13)26-9-25-7-6-23-2/h8,12H,4-7,9H2,1-3H3
InChIKeyZHMAPAXESQAQCE-UHFFFAOYSA-N
MW441.27 g/mol
LogP3.53
Rot. Bonds7

About 7-bromo-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-3,4-dihydro-2H-xanthene-1,9-dione

7-bromo-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-3,4-dihydro-2H-xanthene-1,9-dione (PubChem CID 25128500) has the molecular formula C19H21BrO7 and a molecular weight of 441.27 g/mol. Its IUPAC name is 7-bromo-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-3,4-dihydro-2H-xanthene-1,9-dione.

Molecular Properties

Compound Name7-bromo-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-3,4-dihydro-2H-xanthene-1,9-dione
PubChem CID25128500
Molecular FormulaC19H21BrO7
Molecular Weight441.27 g/mol
Exact Mass440.05
IUPAC Name7-bromo-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-3,4-dihydro-2H-xanthene-1,9-dione
SMILESCOCCOCOC1CCC(=O)c2c1oc1cc(C)c(Br)c(OC)c1c2=O
InChIInChI=1S/C19H21BrO7/c1-10-8-13-15(19(24-3)16(10)20)17(22)14-11(21)4-5-12(18(14)27-13)26-9-25-7-6-23-2/h8,12H,4-7,9H2,1-3H3
InChIKeyZHMAPAXESQAQCE-UHFFFAOYSA-N
XLogP3.53
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.27
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-3,4-dihydro-2H-xanthene-1,9-dione?
The IUPAC name of 7-bromo-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-3,4-dihydro-2H-xanthene-1,9-dione (CID 25128500) is 7-bromo-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-3,4-dihydro-2H-xanthene-1,9-dione.
What is the SMILES notation for 7-bromo-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-3,4-dihydro-2H-xanthene-1,9-dione?
The canonical SMILES for 7-bromo-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-3,4-dihydro-2H-xanthene-1,9-dione is COCCOCOC1CCC(=O)c2c1oc1cc(C)c(Br)c(OC)c1c2=O.
What is the InChIKey of 7-bromo-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-3,4-dihydro-2H-xanthene-1,9-dione?
The InChIKey is ZHMAPAXESQAQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO7/c1-10-8-13-15(19(24-3)16(10)20)17(22)14-11(21)4-5-12(18(14)27-13)26-9-25-7-6-23-2/h8,12H,4-7,9H2,1-3H3.
What are the key properties of 7-bromo-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-3,4-dihydro-2H-xanthene-1,9-dione?
7-bromo-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-3,4-dihydro-2H-xanthene-1,9-dione has a molecular weight of 441.27 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-3,4-dihydro-2H-xanthene-1,9-dione is sourced from PubChem (CID 25128500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).