1-hydroxy-2-[2-oxo-2-(4-phenylphenyl)ethoxy]anthracene-9,10-dione

C28H18O5 — CID 71598400

IUPAC1-hydroxy-2-[2-oxo-2-(4-phenylphenyl)ethoxy]anthracene-9,10-dione
SMILESO=C(COc1ccc2c(c1O)C(=O)c1ccccc1C2=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H18O5/c29-23(19-12-10-18(11-13-19)17-6-2-1-3-7-17)16-33-24-15-14-22-25(28(24)32)27(31)21-9-5-4-8-20(21)26(22)30/h1-15,32H,16H2
InChIKeyCJJMHRAFORPKSO-UHFFFAOYSA-N
MW434.45 g/mol
LogP5.10
Rot. Bonds5

About 1-hydroxy-2-[2-oxo-2-(4-phenylphenyl)ethoxy]anthracene-9,10-dione

1-hydroxy-2-[2-oxo-2-(4-phenylphenyl)ethoxy]anthracene-9,10-dione (PubChem CID 71598400) has the molecular formula C28H18O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is 1-hydroxy-2-[2-oxo-2-(4-phenylphenyl)ethoxy]anthracene-9,10-dione.

Molecular Properties

Compound Name1-hydroxy-2-[2-oxo-2-(4-phenylphenyl)ethoxy]anthracene-9,10-dione
PubChem CID71598400
Molecular FormulaC28H18O5
Molecular Weight434.45 g/mol
Exact Mass434.12
IUPAC Name1-hydroxy-2-[2-oxo-2-(4-phenylphenyl)ethoxy]anthracene-9,10-dione
SMILESO=C(COc1ccc2c(c1O)C(=O)c1ccccc1C2=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H18O5/c29-23(19-12-10-18(11-13-19)17-6-2-1-3-7-17)16-33-24-15-14-22-25(28(24)32)27(31)21-9-5-4-8-20(21)26(22)30/h1-15,32H,16H2
InChIKeyCJJMHRAFORPKSO-UHFFFAOYSA-N
XLogP5.10
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.45
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-hydroxy-2-[2-oxo-2-(4-phenylphenyl)ethoxy]anthracene-9,10-dione?
The IUPAC name of 1-hydroxy-2-[2-oxo-2-(4-phenylphenyl)ethoxy]anthracene-9,10-dione (CID 71598400) is 1-hydroxy-2-[2-oxo-2-(4-phenylphenyl)ethoxy]anthracene-9,10-dione.
What is the SMILES notation for 1-hydroxy-2-[2-oxo-2-(4-phenylphenyl)ethoxy]anthracene-9,10-dione?
The canonical SMILES for 1-hydroxy-2-[2-oxo-2-(4-phenylphenyl)ethoxy]anthracene-9,10-dione is O=C(COc1ccc2c(c1O)C(=O)c1ccccc1C2=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-hydroxy-2-[2-oxo-2-(4-phenylphenyl)ethoxy]anthracene-9,10-dione?
The InChIKey is CJJMHRAFORPKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18O5/c29-23(19-12-10-18(11-13-19)17-6-2-1-3-7-17)16-33-24-15-14-22-25(28(24)32)27(31)21-9-5-4-8-20(21)26(22)30/h1-15,32H,16H2.
What are the key properties of 1-hydroxy-2-[2-oxo-2-(4-phenylphenyl)ethoxy]anthracene-9,10-dione?
1-hydroxy-2-[2-oxo-2-(4-phenylphenyl)ethoxy]anthracene-9,10-dione has a molecular weight of 434.45 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-[2-oxo-2-(4-phenylphenyl)ethoxy]anthracene-9,10-dione is sourced from PubChem (CID 71598400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).