2-benzoyl-3-hydroxy-1-oxo-3-phenylisoindole-5-carboxylic acid;3-hydroxy-5-phenyl-2,3-dihydroisoindol-1-one

C36H26N2O7 — CID 175436162

IUPAC2-benzoyl-3-hydroxy-1-oxo-3-phenylisoindole-5-carboxylic acid;3-hydroxy-5-phenyl-2,3-dihydroisoindol-1-one
SMILESO=C(O)c1ccc2c(c1)C(O)(c1ccccc1)N(C(=O)c1ccccc1)C2=O.O=C1NC(O)c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C22H15NO5.C14H11NO2/c24-19(14-7-3-1-4-8-14)23-20(25)17-12-11-15(21(26)27)13-18(17)22(23,28)16-9-5-2-6-10-16;16-13-11-7-6-10(8-12(11)14(17)15-13)9-4-2-1-3-5-9/h1-13,28H,(H,26,27);1-8,14,17H,(H,15,16)
InChIKeyHOOUDZQJLUMLDC-UHFFFAOYSA-N
MW598.61 g/mol
LogP4.96
Rot. Bonds4

About 2-benzoyl-3-hydroxy-1-oxo-3-phenylisoindole-5-carboxylic acid;3-hydroxy-5-phenyl-2,3-dihydroisoindol-1-one

2-benzoyl-3-hydroxy-1-oxo-3-phenylisoindole-5-carboxylic acid;3-hydroxy-5-phenyl-2,3-dihydroisoindol-1-one (PubChem CID 175436162) has the molecular formula C36H26N2O7 and a molecular weight of 598.61 g/mol. Its IUPAC name is 2-benzoyl-3-hydroxy-1-oxo-3-phenylisoindole-5-carboxylic acid;3-hydroxy-5-phenyl-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name2-benzoyl-3-hydroxy-1-oxo-3-phenylisoindole-5-carboxylic acid;3-hydroxy-5-phenyl-2,3-dihydroisoindol-1-one
PubChem CID175436162
Molecular FormulaC36H26N2O7
Molecular Weight598.61 g/mol
Exact Mass598.17
IUPAC Name2-benzoyl-3-hydroxy-1-oxo-3-phenylisoindole-5-carboxylic acid;3-hydroxy-5-phenyl-2,3-dihydroisoindol-1-one
SMILESO=C(O)c1ccc2c(c1)C(O)(c1ccccc1)N(C(=O)c1ccccc1)C2=O.O=C1NC(O)c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C22H15NO5.C14H11NO2/c24-19(14-7-3-1-4-8-14)23-20(25)17-12-11-15(21(26)27)13-18(17)22(23,28)16-9-5-2-6-10-16;16-13-11-7-6-10(8-12(11)14(17)15-13)9-4-2-1-3-5-9/h1-13,28H,(H,26,27);1-8,14,17H,(H,15,16)
InChIKeyHOOUDZQJLUMLDC-UHFFFAOYSA-N
XLogP4.96
TPSA144.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.61
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-3-hydroxy-1-oxo-3-phenylisoindole-5-carboxylic acid;3-hydroxy-5-phenyl-2,3-dihydroisoindol-1-one?
The IUPAC name of 2-benzoyl-3-hydroxy-1-oxo-3-phenylisoindole-5-carboxylic acid;3-hydroxy-5-phenyl-2,3-dihydroisoindol-1-one (CID 175436162) is 2-benzoyl-3-hydroxy-1-oxo-3-phenylisoindole-5-carboxylic acid;3-hydroxy-5-phenyl-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 2-benzoyl-3-hydroxy-1-oxo-3-phenylisoindole-5-carboxylic acid;3-hydroxy-5-phenyl-2,3-dihydroisoindol-1-one?
The canonical SMILES for 2-benzoyl-3-hydroxy-1-oxo-3-phenylisoindole-5-carboxylic acid;3-hydroxy-5-phenyl-2,3-dihydroisoindol-1-one is O=C(O)c1ccc2c(c1)C(O)(c1ccccc1)N(C(=O)c1ccccc1)C2=O.O=C1NC(O)c2cc(-c3ccccc3)ccc21.
What is the InChIKey of 2-benzoyl-3-hydroxy-1-oxo-3-phenylisoindole-5-carboxylic acid;3-hydroxy-5-phenyl-2,3-dihydroisoindol-1-one?
The InChIKey is HOOUDZQJLUMLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO5.C14H11NO2/c24-19(14-7-3-1-4-8-14)23-20(25)17-12-11-15(21(26)27)13-18(17)22(23,28)16-9-5-2-6-10-16;16-13-11-7-6-10(8-12(11)14(17)15-13)9-4-2-1-3-5-9/h1-13,28H,(H,26,27);1-8,14,17H,(H,15,16).
What are the key properties of 2-benzoyl-3-hydroxy-1-oxo-3-phenylisoindole-5-carboxylic acid;3-hydroxy-5-phenyl-2,3-dihydroisoindol-1-one?
2-benzoyl-3-hydroxy-1-oxo-3-phenylisoindole-5-carboxylic acid;3-hydroxy-5-phenyl-2,3-dihydroisoindol-1-one has a molecular weight of 598.61 g/mol, XLogP of 4.96, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-3-hydroxy-1-oxo-3-phenylisoindole-5-carboxylic acid;3-hydroxy-5-phenyl-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 175436162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).