1-(2-hydroxyethyl)-5-phenylanthracene-9,10-dione

C22H16O3 — CID 90195463

IUPAC1-(2-hydroxyethyl)-5-phenylanthracene-9,10-dione
SMILESO=C1c2cccc(-c3ccccc3)c2C(=O)c2cccc(CCO)c21
InChIInChI=1S/C22H16O3/c23-13-12-15-8-4-10-17-19(15)21(24)18-11-5-9-16(20(18)22(17)25)14-6-2-1-3-7-14/h1-11,23H,12-13H2
InChIKeyXMPIVRJEMGVBDI-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.66
Rot. Bonds3

About 1-(2-hydroxyethyl)-5-phenylanthracene-9,10-dione

1-(2-hydroxyethyl)-5-phenylanthracene-9,10-dione (PubChem CID 90195463) has the molecular formula C22H16O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-5-phenylanthracene-9,10-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-5-phenylanthracene-9,10-dione
PubChem CID90195463
Molecular FormulaC22H16O3
Molecular Weight328.37 g/mol
Exact Mass328.11
IUPAC Name1-(2-hydroxyethyl)-5-phenylanthracene-9,10-dione
SMILESO=C1c2cccc(-c3ccccc3)c2C(=O)c2cccc(CCO)c21
InChIInChI=1S/C22H16O3/c23-13-12-15-8-4-10-17-19(15)21(24)18-11-5-9-16(20(18)22(17)25)14-6-2-1-3-7-14/h1-11,23H,12-13H2
InChIKeyXMPIVRJEMGVBDI-UHFFFAOYSA-N
XLogP3.66
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-hydroxyethyl)-5-phenylanthracene-9,10-dione?
The IUPAC name of 1-(2-hydroxyethyl)-5-phenylanthracene-9,10-dione (CID 90195463) is 1-(2-hydroxyethyl)-5-phenylanthracene-9,10-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-5-phenylanthracene-9,10-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-5-phenylanthracene-9,10-dione is O=C1c2cccc(-c3ccccc3)c2C(=O)c2cccc(CCO)c21.
What is the InChIKey of 1-(2-hydroxyethyl)-5-phenylanthracene-9,10-dione?
The InChIKey is XMPIVRJEMGVBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O3/c23-13-12-15-8-4-10-17-19(15)21(24)18-11-5-9-16(20(18)22(17)25)14-6-2-1-3-7-14/h1-11,23H,12-13H2.
What are the key properties of 1-(2-hydroxyethyl)-5-phenylanthracene-9,10-dione?
1-(2-hydroxyethyl)-5-phenylanthracene-9,10-dione has a molecular weight of 328.37 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-5-phenylanthracene-9,10-dione is sourced from PubChem (CID 90195463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).