diphenyl 2-hydroxy-1,3-dioxoisoindole-5,6-dicarboxylate

C22H13NO7 — CID 22178404

IUPACdiphenyl 2-hydroxy-1,3-dioxoisoindole-5,6-dicarboxylate
SMILESO=C(Oc1ccccc1)c1cc2c(cc1C(=O)Oc1ccccc1)C(=O)N(O)C2=O
InChIInChI=1S/C22H13NO7/c24-19-15-11-17(21(26)29-13-7-3-1-4-8-13)18(12-16(15)20(25)23(19)28)22(27)30-14-9-5-2-6-10-14/h1-12,28H
InChIKeyBKGOJZPSGOEDSH-UHFFFAOYSA-N
MW403.35 g/mol
LogP3.11
Rot. Bonds4

About diphenyl 2-hydroxy-1,3-dioxoisoindole-5,6-dicarboxylate

diphenyl 2-hydroxy-1,3-dioxoisoindole-5,6-dicarboxylate (PubChem CID 22178404) has the molecular formula C22H13NO7 and a molecular weight of 403.35 g/mol. Its IUPAC name is diphenyl 2-hydroxy-1,3-dioxoisoindole-5,6-dicarboxylate.

Molecular Properties

Compound Namediphenyl 2-hydroxy-1,3-dioxoisoindole-5,6-dicarboxylate
PubChem CID22178404
Molecular FormulaC22H13NO7
Molecular Weight403.35 g/mol
Exact Mass403.07
IUPAC Namediphenyl 2-hydroxy-1,3-dioxoisoindole-5,6-dicarboxylate
SMILESO=C(Oc1ccccc1)c1cc2c(cc1C(=O)Oc1ccccc1)C(=O)N(O)C2=O
InChIInChI=1S/C22H13NO7/c24-19-15-11-17(21(26)29-13-7-3-1-4-8-13)18(12-16(15)20(25)23(19)28)22(27)30-14-9-5-2-6-10-14/h1-12,28H
InChIKeyBKGOJZPSGOEDSH-UHFFFAOYSA-N
XLogP3.11
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diphenyl 2-hydroxy-1,3-dioxoisoindole-5,6-dicarboxylate?
The IUPAC name of diphenyl 2-hydroxy-1,3-dioxoisoindole-5,6-dicarboxylate (CID 22178404) is diphenyl 2-hydroxy-1,3-dioxoisoindole-5,6-dicarboxylate.
What is the SMILES notation for diphenyl 2-hydroxy-1,3-dioxoisoindole-5,6-dicarboxylate?
The canonical SMILES for diphenyl 2-hydroxy-1,3-dioxoisoindole-5,6-dicarboxylate is O=C(Oc1ccccc1)c1cc2c(cc1C(=O)Oc1ccccc1)C(=O)N(O)C2=O.
What is the InChIKey of diphenyl 2-hydroxy-1,3-dioxoisoindole-5,6-dicarboxylate?
The InChIKey is BKGOJZPSGOEDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13NO7/c24-19-15-11-17(21(26)29-13-7-3-1-4-8-13)18(12-16(15)20(25)23(19)28)22(27)30-14-9-5-2-6-10-14/h1-12,28H.
What are the key properties of diphenyl 2-hydroxy-1,3-dioxoisoindole-5,6-dicarboxylate?
diphenyl 2-hydroxy-1,3-dioxoisoindole-5,6-dicarboxylate has a molecular weight of 403.35 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl 2-hydroxy-1,3-dioxoisoindole-5,6-dicarboxylate is sourced from PubChem (CID 22178404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).