2-[(E)-6-bromo-3,3,5-trimethyl-2-oxohex-5-enyl]-1-hydroxyanthracene-9,10-dione

C23H21BrO4 — CID 174152812

IUPAC2-[(E)-6-bromo-3,3,5-trimethyl-2-oxohex-5-enyl]-1-hydroxyanthracene-9,10-dione
SMILESC/C(=C\Br)CC(C)(C)C(=O)Cc1ccc2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H21BrO4/c1-13(12-24)11-23(2,3)18(25)10-14-8-9-17-19(20(14)26)22(28)16-7-5-4-6-15(16)21(17)27/h4-9,12,26H,10-11H2,1-3H3/b13-12+
InChIKeyMZZAVJYRZHAFCQ-OUKQBFOZSA-N
MW441.32 g/mol
LogP4.99
Rot. Bonds5

About 2-[(E)-6-bromo-3,3,5-trimethyl-2-oxohex-5-enyl]-1-hydroxyanthracene-9,10-dione

2-[(E)-6-bromo-3,3,5-trimethyl-2-oxohex-5-enyl]-1-hydroxyanthracene-9,10-dione (PubChem CID 174152812) has the molecular formula C23H21BrO4 and a molecular weight of 441.32 g/mol. Its IUPAC name is 2-[(E)-6-bromo-3,3,5-trimethyl-2-oxohex-5-enyl]-1-hydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name2-[(E)-6-bromo-3,3,5-trimethyl-2-oxohex-5-enyl]-1-hydroxyanthracene-9,10-dione
PubChem CID174152812
Molecular FormulaC23H21BrO4
Molecular Weight441.32 g/mol
Exact Mass440.06
IUPAC Name2-[(E)-6-bromo-3,3,5-trimethyl-2-oxohex-5-enyl]-1-hydroxyanthracene-9,10-dione
SMILESC/C(=C\Br)CC(C)(C)C(=O)Cc1ccc2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H21BrO4/c1-13(12-24)11-23(2,3)18(25)10-14-8-9-17-19(20(14)26)22(28)16-7-5-4-6-15(16)21(17)27/h4-9,12,26H,10-11H2,1-3H3/b13-12+
InChIKeyMZZAVJYRZHAFCQ-OUKQBFOZSA-N
XLogP4.99
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.32
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-6-bromo-3,3,5-trimethyl-2-oxohex-5-enyl]-1-hydroxyanthracene-9,10-dione?
The IUPAC name of 2-[(E)-6-bromo-3,3,5-trimethyl-2-oxohex-5-enyl]-1-hydroxyanthracene-9,10-dione (CID 174152812) is 2-[(E)-6-bromo-3,3,5-trimethyl-2-oxohex-5-enyl]-1-hydroxyanthracene-9,10-dione.
What is the SMILES notation for 2-[(E)-6-bromo-3,3,5-trimethyl-2-oxohex-5-enyl]-1-hydroxyanthracene-9,10-dione?
The canonical SMILES for 2-[(E)-6-bromo-3,3,5-trimethyl-2-oxohex-5-enyl]-1-hydroxyanthracene-9,10-dione is C/C(=C\Br)CC(C)(C)C(=O)Cc1ccc2c(c1O)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-[(E)-6-bromo-3,3,5-trimethyl-2-oxohex-5-enyl]-1-hydroxyanthracene-9,10-dione?
The InChIKey is MZZAVJYRZHAFCQ-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H21BrO4/c1-13(12-24)11-23(2,3)18(25)10-14-8-9-17-19(20(14)26)22(28)16-7-5-4-6-15(16)21(17)27/h4-9,12,26H,10-11H2,1-3H3/b13-12+.
What are the key properties of 2-[(E)-6-bromo-3,3,5-trimethyl-2-oxohex-5-enyl]-1-hydroxyanthracene-9,10-dione?
2-[(E)-6-bromo-3,3,5-trimethyl-2-oxohex-5-enyl]-1-hydroxyanthracene-9,10-dione has a molecular weight of 441.32 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-6-bromo-3,3,5-trimethyl-2-oxohex-5-enyl]-1-hydroxyanthracene-9,10-dione is sourced from PubChem (CID 174152812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).