1-(3-bromo-4,6-diethoxy-2-hydroxyphenyl)-3-(4-ethoxyphenyl)propane-1,3-dione

C21H23BrO6 — CID 4065202

IUPAC1-(3-bromo-4,6-diethoxy-2-hydroxyphenyl)-3-(4-ethoxyphenyl)propane-1,3-dione
SMILESCCOc1ccc(C(=O)CC(=O)c2c(OCC)cc(OCC)c(Br)c2O)cc1
InChIInChI=1S/C21H23BrO6/c1-4-26-14-9-7-13(8-10-14)15(23)11-16(24)19-17(27-5-2)12-18(28-6-3)20(22)21(19)25/h7-10,12,25H,4-6,11H2,1-3H3
InChIKeyZAEQMWNRDDQKMF-UHFFFAOYSA-N
MW451.31 g/mol
LogP4.81
Rot. Bonds10

About 1-(3-bromo-4,6-diethoxy-2-hydroxyphenyl)-3-(4-ethoxyphenyl)propane-1,3-dione

1-(3-bromo-4,6-diethoxy-2-hydroxyphenyl)-3-(4-ethoxyphenyl)propane-1,3-dione (PubChem CID 4065202) has the molecular formula C21H23BrO6 and a molecular weight of 451.31 g/mol. Its IUPAC name is 1-(3-bromo-4,6-diethoxy-2-hydroxyphenyl)-3-(4-ethoxyphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(3-bromo-4,6-diethoxy-2-hydroxyphenyl)-3-(4-ethoxyphenyl)propane-1,3-dione
PubChem CID4065202
Molecular FormulaC21H23BrO6
Molecular Weight451.31 g/mol
Exact Mass450.07
IUPAC Name1-(3-bromo-4,6-diethoxy-2-hydroxyphenyl)-3-(4-ethoxyphenyl)propane-1,3-dione
SMILESCCOc1ccc(C(=O)CC(=O)c2c(OCC)cc(OCC)c(Br)c2O)cc1
InChIInChI=1S/C21H23BrO6/c1-4-26-14-9-7-13(8-10-14)15(23)11-16(24)19-17(27-5-2)12-18(28-6-3)20(22)21(19)25/h7-10,12,25H,4-6,11H2,1-3H3
InChIKeyZAEQMWNRDDQKMF-UHFFFAOYSA-N
XLogP4.81
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.31
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Octabenzone
CID 15797
2,2'-Dihydroxy-4-methoxybenzophenone
CID 8569
Genkwanin
CID 5281617
Acacetin
CID 5280442
Xanthohumol
CID 639665
Bavachinin
CID 10337211
Flavokawain A
CID 5355469
Benzophenone-6
CID 8570
Pratol
CID 5320693
Osajin
CID 95168
Flavokawain B
CID 5356121
Cardamonin
CID 641785

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4,6-diethoxy-2-hydroxyphenyl)-3-(4-ethoxyphenyl)propane-1,3-dione?
The IUPAC name of 1-(3-bromo-4,6-diethoxy-2-hydroxyphenyl)-3-(4-ethoxyphenyl)propane-1,3-dione (CID 4065202) is 1-(3-bromo-4,6-diethoxy-2-hydroxyphenyl)-3-(4-ethoxyphenyl)propane-1,3-dione.
What is the SMILES notation for 1-(3-bromo-4,6-diethoxy-2-hydroxyphenyl)-3-(4-ethoxyphenyl)propane-1,3-dione?
The canonical SMILES for 1-(3-bromo-4,6-diethoxy-2-hydroxyphenyl)-3-(4-ethoxyphenyl)propane-1,3-dione is CCOc1ccc(C(=O)CC(=O)c2c(OCC)cc(OCC)c(Br)c2O)cc1.
What is the InChIKey of 1-(3-bromo-4,6-diethoxy-2-hydroxyphenyl)-3-(4-ethoxyphenyl)propane-1,3-dione?
The InChIKey is ZAEQMWNRDDQKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrO6/c1-4-26-14-9-7-13(8-10-14)15(23)11-16(24)19-17(27-5-2)12-18(28-6-3)20(22)21(19)25/h7-10,12,25H,4-6,11H2,1-3H3.
What are the key properties of 1-(3-bromo-4,6-diethoxy-2-hydroxyphenyl)-3-(4-ethoxyphenyl)propane-1,3-dione?
1-(3-bromo-4,6-diethoxy-2-hydroxyphenyl)-3-(4-ethoxyphenyl)propane-1,3-dione has a molecular weight of 451.31 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4,6-diethoxy-2-hydroxyphenyl)-3-(4-ethoxyphenyl)propane-1,3-dione is sourced from PubChem (CID 4065202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).