(2-oxo-1,2-diphenylethyl) 3,4-dihydroxybenzoate

C21H16O5 — CID 23738197

IUPAC(2-oxo-1,2-diphenylethyl) 3,4-dihydroxybenzoate
SMILESO=C(OC(C(=O)c1ccccc1)c1ccccc1)c1ccc(O)c(O)c1
InChIInChI=1S/C21H16O5/c22-17-12-11-16(13-18(17)23)21(25)26-20(15-9-5-2-6-10-15)19(24)14-7-3-1-4-8-14/h1-13,20,22-23H
InChIKeyGYJNSKSBWRSGNQ-UHFFFAOYSA-N
MW348.35 g/mol
LogP3.88
Rot. Bonds5

About (2-oxo-1,2-diphenylethyl) 3,4-dihydroxybenzoate

(2-oxo-1,2-diphenylethyl) 3,4-dihydroxybenzoate (PubChem CID 23738197) has the molecular formula C21H16O5 and a molecular weight of 348.35 g/mol. Its IUPAC name is (2-oxo-1,2-diphenylethyl) 3,4-dihydroxybenzoate.

Molecular Properties

Compound Name(2-oxo-1,2-diphenylethyl) 3,4-dihydroxybenzoate
PubChem CID23738197
Molecular FormulaC21H16O5
Molecular Weight348.35 g/mol
Exact Mass348.10
IUPAC Name(2-oxo-1,2-diphenylethyl) 3,4-dihydroxybenzoate
SMILESO=C(OC(C(=O)c1ccccc1)c1ccccc1)c1ccc(O)c(O)c1
InChIInChI=1S/C21H16O5/c22-17-12-11-16(13-18(17)23)21(25)26-20(15-9-5-2-6-10-15)19(24)14-7-3-1-4-8-14/h1-13,20,22-23H
InChIKeyGYJNSKSBWRSGNQ-UHFFFAOYSA-N
XLogP3.88
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-1,2-diphenylethyl) 3,4-dimethoxybenzoate
CID 19132863
[(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate
CID 2360889
(2-oxo-1,2-diphenylethyl) 4-(trifluoromethoxy)benzoate
CID 4159962
(2-oxo-1,2-diphenylethyl) 4-methyl-3-sulfamoylbenzoate
CID 55427927
bis[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzene-1,3-dicarboxylate
CID 126186651
(2-oxo-1,2-diphenylethyl) 3,5-dimethoxybenzoate
CID 23855920
[(1S)-2-oxo-1,2-diphenylethyl] 4-(dimethylamino)benzoate
CID 1296728
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 5-chloro-2-hydroxybenzoate
CID 26478361
[(1R)-2-oxo-1,2-diphenylethyl] 4-bromo-3-nitrobenzoate
CID 1336717
[(1S)-1-(3-chlorophenyl)-2-oxo-2-phenylethyl] benzoate
CID 132540788
(2-oxo-1,2-diphenylethyl) 6-methylpyridine-3-carboxylate
CID 46552586
[2-(methylamino)-1-phenylpropyl] 3,4-dihydroxybenzoate
CID 123278251

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,2-diphenylethyl) 3,4-dihydroxybenzoate?
The IUPAC name of (2-oxo-1,2-diphenylethyl) 3,4-dihydroxybenzoate (CID 23738197) is (2-oxo-1,2-diphenylethyl) 3,4-dihydroxybenzoate.
What is the SMILES notation for (2-oxo-1,2-diphenylethyl) 3,4-dihydroxybenzoate?
The canonical SMILES for (2-oxo-1,2-diphenylethyl) 3,4-dihydroxybenzoate is O=C(OC(C(=O)c1ccccc1)c1ccccc1)c1ccc(O)c(O)c1.
What is the InChIKey of (2-oxo-1,2-diphenylethyl) 3,4-dihydroxybenzoate?
The InChIKey is GYJNSKSBWRSGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O5/c22-17-12-11-16(13-18(17)23)21(25)26-20(15-9-5-2-6-10-15)19(24)14-7-3-1-4-8-14/h1-13,20,22-23H.
What are the key properties of (2-oxo-1,2-diphenylethyl) 3,4-dihydroxybenzoate?
(2-oxo-1,2-diphenylethyl) 3,4-dihydroxybenzoate has a molecular weight of 348.35 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,2-diphenylethyl) 3,4-dihydroxybenzoate is sourced from PubChem (CID 23738197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).