2-phenyl-1-(2,4,5-trihydroxyphenyl)ethanone

C14H12O4 — CID 3622096

IUPAC2-phenyl-1-(2,4,5-trihydroxyphenyl)ethanone
SMILESO=C(Cc1ccccc1)c1cc(O)c(O)cc1O
InChIInChI=1S/C14H12O4/c15-11(6-9-4-2-1-3-5-9)10-7-13(17)14(18)8-12(10)16/h1-5,7-8,16-18H,6H2
InChIKeyBLDWUOJAGWTWTG-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.23
Rot. Bonds3

About 2-phenyl-1-(2,4,5-trihydroxyphenyl)ethanone

2-phenyl-1-(2,4,5-trihydroxyphenyl)ethanone (PubChem CID 3622096) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-phenyl-1-(2,4,5-trihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-phenyl-1-(2,4,5-trihydroxyphenyl)ethanone
PubChem CID3622096
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name2-phenyl-1-(2,4,5-trihydroxyphenyl)ethanone
SMILESO=C(Cc1ccccc1)c1cc(O)c(O)cc1O
InChIInChI=1S/C14H12O4/c15-11(6-9-4-2-1-3-5-9)10-7-13(17)14(18)8-12(10)16/h1-5,7-8,16-18H,6H2
InChIKeyBLDWUOJAGWTWTG-UHFFFAOYSA-N
XLogP2.23
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-(2,4,5-trihydroxyphenyl)ethanone?
The IUPAC name of 2-phenyl-1-(2,4,5-trihydroxyphenyl)ethanone (CID 3622096) is 2-phenyl-1-(2,4,5-trihydroxyphenyl)ethanone.
What is the SMILES notation for 2-phenyl-1-(2,4,5-trihydroxyphenyl)ethanone?
The canonical SMILES for 2-phenyl-1-(2,4,5-trihydroxyphenyl)ethanone is O=C(Cc1ccccc1)c1cc(O)c(O)cc1O.
What is the InChIKey of 2-phenyl-1-(2,4,5-trihydroxyphenyl)ethanone?
The InChIKey is BLDWUOJAGWTWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c15-11(6-9-4-2-1-3-5-9)10-7-13(17)14(18)8-12(10)16/h1-5,7-8,16-18H,6H2.
What are the key properties of 2-phenyl-1-(2,4,5-trihydroxyphenyl)ethanone?
2-phenyl-1-(2,4,5-trihydroxyphenyl)ethanone has a molecular weight of 244.25 g/mol, XLogP of 2.23, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-(2,4,5-trihydroxyphenyl)ethanone is sourced from PubChem (CID 3622096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).