(2,5-dioxopyrrolidin-1-yl) 1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate

C34H32N2O8 — CID 58390558

IUPAC(2,5-dioxopyrrolidin-1-yl) 1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)c1c(OCc2ccccc2)c(=O)ccn1CC(COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C34H32N2O8/c37-29-18-19-35(20-28(42-22-26-12-6-2-7-13-26)24-41-21-25-10-4-1-5-11-25)32(33(29)43-23-27-14-8-3-9-15-27)34(40)44-36-30(38)16-17-31(36)39/h1-15,18-19,28H,16-17,20-24H2
InChIKeyLGTOIJIPYOJOLI-UHFFFAOYSA-N
MW596.64 g/mol
LogP4.45
Rot. Bonds14

About (2,5-dioxopyrrolidin-1-yl) 1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate

(2,5-dioxopyrrolidin-1-yl) 1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate (PubChem CID 58390558) has the molecular formula C34H32N2O8 and a molecular weight of 596.64 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate
PubChem CID58390558
Molecular FormulaC34H32N2O8
Molecular Weight596.64 g/mol
Exact Mass596.22
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)c1c(OCc2ccccc2)c(=O)ccn1CC(COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C34H32N2O8/c37-29-18-19-35(20-28(42-22-26-12-6-2-7-13-26)24-41-21-25-10-4-1-5-11-25)32(33(29)43-23-27-14-8-3-9-15-27)34(40)44-36-30(38)16-17-31(36)39/h1-15,18-19,28H,16-17,20-24H2
InChIKeyLGTOIJIPYOJOLI-UHFFFAOYSA-N
XLogP4.45
TPSA113.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.64
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate (CID 58390558) is (2,5-dioxopyrrolidin-1-yl) 1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate is O=C(ON1C(=O)CCC1=O)c1c(OCc2ccccc2)c(=O)ccn1CC(COCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate?
The InChIKey is LGTOIJIPYOJOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O8/c37-29-18-19-35(20-28(42-22-26-12-6-2-7-13-26)24-41-21-25-10-4-1-5-11-25)32(33(29)43-23-27-14-8-3-9-15-27)34(40)44-36-30(38)16-17-31(36)39/h1-15,18-19,28H,16-17,20-24H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate has a molecular weight of 596.64 g/mol, XLogP of 4.45, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate is sourced from PubChem (CID 58390558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).