dibenzyl 2-(1,3-dioxoisoindol-2-yl)propanedioate

C25H19NO6 — CID 563321

IUPACdibenzyl 2-(1,3-dioxoisoindol-2-yl)propanedioate
SMILESO=C(OCc1ccccc1)C(C(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H19NO6/c27-22-19-13-7-8-14-20(19)23(28)26(22)21(24(29)31-15-17-9-3-1-4-10-17)25(30)32-16-18-11-5-2-6-12-18/h1-14,21H,15-16H2
InChIKeySXDVRUIELQRUAQ-UHFFFAOYSA-N
MW429.43 g/mol
LogP3.14
Rot. Bonds7

About dibenzyl 2-(1,3-dioxoisoindol-2-yl)propanedioate

dibenzyl 2-(1,3-dioxoisoindol-2-yl)propanedioate (PubChem CID 563321) has the molecular formula C25H19NO6 and a molecular weight of 429.43 g/mol. Its IUPAC name is dibenzyl 2-(1,3-dioxoisoindol-2-yl)propanedioate.

Molecular Properties

Compound Namedibenzyl 2-(1,3-dioxoisoindol-2-yl)propanedioate
PubChem CID563321
Molecular FormulaC25H19NO6
Molecular Weight429.43 g/mol
Exact Mass429.12
IUPAC Namedibenzyl 2-(1,3-dioxoisoindol-2-yl)propanedioate
SMILESO=C(OCc1ccccc1)C(C(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H19NO6/c27-22-19-13-7-8-14-20(19)23(28)26(22)21(24(29)31-15-17-9-3-1-4-10-17)25(30)32-16-18-11-5-2-6-12-18/h1-14,21H,15-16H2
InChIKeySXDVRUIELQRUAQ-UHFFFAOYSA-N
XLogP3.14
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-(1,3-dioxoisoindol-2-yl)propanedioate?
The IUPAC name of dibenzyl 2-(1,3-dioxoisoindol-2-yl)propanedioate (CID 563321) is dibenzyl 2-(1,3-dioxoisoindol-2-yl)propanedioate.
What is the SMILES notation for dibenzyl 2-(1,3-dioxoisoindol-2-yl)propanedioate?
The canonical SMILES for dibenzyl 2-(1,3-dioxoisoindol-2-yl)propanedioate is O=C(OCc1ccccc1)C(C(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of dibenzyl 2-(1,3-dioxoisoindol-2-yl)propanedioate?
The InChIKey is SXDVRUIELQRUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO6/c27-22-19-13-7-8-14-20(19)23(28)26(22)21(24(29)31-15-17-9-3-1-4-10-17)25(30)32-16-18-11-5-2-6-12-18/h1-14,21H,15-16H2.
What are the key properties of dibenzyl 2-(1,3-dioxoisoindol-2-yl)propanedioate?
dibenzyl 2-(1,3-dioxoisoindol-2-yl)propanedioate has a molecular weight of 429.43 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-(1,3-dioxoisoindol-2-yl)propanedioate is sourced from PubChem (CID 563321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).