4-(1-hydroxy-2-oxo-1,2-diphenylethyl)-4H-isochromene-1,3-dione

C23H16O5 — CID 134836155

IUPAC4-(1-hydroxy-2-oxo-1,2-diphenylethyl)-4H-isochromene-1,3-dione
SMILESO=C1OC(=O)C(C(O)(C(=O)c2ccccc2)c2ccccc2)c2ccccc21
InChIInChI=1S/C23H16O5/c24-20(15-9-3-1-4-10-15)23(27,16-11-5-2-6-12-16)19-17-13-7-8-14-18(17)21(25)28-22(19)26/h1-14,19,27H
InChIKeyYQBCUAJBQYGZPM-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.24
Rot. Bonds4

About 4-(1-hydroxy-2-oxo-1,2-diphenylethyl)-4H-isochromene-1,3-dione

4-(1-hydroxy-2-oxo-1,2-diphenylethyl)-4H-isochromene-1,3-dione (PubChem CID 134836155) has the molecular formula C23H16O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is 4-(1-hydroxy-2-oxo-1,2-diphenylethyl)-4H-isochromene-1,3-dione.

Molecular Properties

Compound Name4-(1-hydroxy-2-oxo-1,2-diphenylethyl)-4H-isochromene-1,3-dione
PubChem CID134836155
Molecular FormulaC23H16O5
Molecular Weight372.38 g/mol
Exact Mass372.10
IUPAC Name4-(1-hydroxy-2-oxo-1,2-diphenylethyl)-4H-isochromene-1,3-dione
SMILESO=C1OC(=O)C(C(O)(C(=O)c2ccccc2)c2ccccc2)c2ccccc21
InChIInChI=1S/C23H16O5/c24-20(15-9-3-1-4-10-15)23(27,16-11-5-2-6-12-16)19-17-13-7-8-14-18(17)21(25)28-22(19)26/h1-14,19,27H
InChIKeyYQBCUAJBQYGZPM-UHFFFAOYSA-N
XLogP3.24
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-cyclopropyl-2-hydroxy-1,2-diphenylethanone
CID 69294173
2-(9H-fluoren-9-yl)-2,2-difluoro-1-phenylethanone
CID 156695088
(4R)-4-ethyl-4H-isochromene-1,3-dione
CID 98468505
4-(1-hydroxyethyl)-4H-isochromene-1,3-dione
CID 177255970
3-benzoyl-3H-1-benzofuran-2-one
CID 70129495
2-chloro-1,2,2-triphenylethanone
CID 11301235
2-(dioxiran-3-yl)-2-hydroxy-1,3-diphenylpropane-1,3-dione
CID 141151847
3-hydroxy-2-(hydroxymethyl)-1,2-diphenylpropan-1-one
CID 150106671
4-(methylideneamino)-4H-isochromene-1,3-dione
CID 22956493
(2R)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoic acid
CID 97115094
2-hydroxy-3-oxo-2,3-diphenylpropanal
CID 87459670
2-ethyl-1,2-diphenylbutan-1-one
CID 21330983

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-2-oxo-1,2-diphenylethyl)-4H-isochromene-1,3-dione?
The IUPAC name of 4-(1-hydroxy-2-oxo-1,2-diphenylethyl)-4H-isochromene-1,3-dione (CID 134836155) is 4-(1-hydroxy-2-oxo-1,2-diphenylethyl)-4H-isochromene-1,3-dione.
What is the SMILES notation for 4-(1-hydroxy-2-oxo-1,2-diphenylethyl)-4H-isochromene-1,3-dione?
The canonical SMILES for 4-(1-hydroxy-2-oxo-1,2-diphenylethyl)-4H-isochromene-1,3-dione is O=C1OC(=O)C(C(O)(C(=O)c2ccccc2)c2ccccc2)c2ccccc21.
What is the InChIKey of 4-(1-hydroxy-2-oxo-1,2-diphenylethyl)-4H-isochromene-1,3-dione?
The InChIKey is YQBCUAJBQYGZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O5/c24-20(15-9-3-1-4-10-15)23(27,16-11-5-2-6-12-16)19-17-13-7-8-14-18(17)21(25)28-22(19)26/h1-14,19,27H.
What are the key properties of 4-(1-hydroxy-2-oxo-1,2-diphenylethyl)-4H-isochromene-1,3-dione?
4-(1-hydroxy-2-oxo-1,2-diphenylethyl)-4H-isochromene-1,3-dione has a molecular weight of 372.38 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-2-oxo-1,2-diphenylethyl)-4H-isochromene-1,3-dione is sourced from PubChem (CID 134836155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).