[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate

C26H22N2O9 — CID 90373390

IUPAC[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate
SMILESO=C(CCCc1ccc(N2C(=O)C=CC2=O)cc1)OC(OC(=O)ON1C(=O)CCC1=O)c1ccccc1
InChIInChI=1S/C26H22N2O9/c29-20-13-14-21(30)27(20)19-11-9-17(10-12-19)5-4-8-24(33)35-25(18-6-2-1-3-7-18)36-26(34)37-28-22(31)15-16-23(28)32/h1-3,6-7,9-14,25H,4-5,8,15-16H2
InChIKeyLOTATDFIKGCNBR-UHFFFAOYSA-N
MW506.47 g/mol
LogP2.90
Rot. Bonds9

About [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate

[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate (PubChem CID 90373390) has the molecular formula C26H22N2O9 and a molecular weight of 506.47 g/mol. Its IUPAC name is [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate.

Molecular Properties

Compound Name[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate
PubChem CID90373390
Molecular FormulaC26H22N2O9
Molecular Weight506.47 g/mol
Exact Mass506.13
IUPAC Name[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate
SMILESO=C(CCCc1ccc(N2C(=O)C=CC2=O)cc1)OC(OC(=O)ON1C(=O)CCC1=O)c1ccccc1
InChIInChI=1S/C26H22N2O9/c29-20-13-14-21(30)27(20)19-11-9-17(10-12-19)5-4-8-24(33)35-25(18-6-2-1-3-7-18)36-26(34)37-28-22(31)15-16-23(28)32/h1-3,6-7,9-14,25H,4-5,8,15-16H2
InChIKeyLOTATDFIKGCNBR-UHFFFAOYSA-N
XLogP2.90
TPSA136.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.47
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate?
The IUPAC name of [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate (CID 90373390) is [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate.
What is the SMILES notation for [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate?
The canonical SMILES for [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate is O=C(CCCc1ccc(N2C(=O)C=CC2=O)cc1)OC(OC(=O)ON1C(=O)CCC1=O)c1ccccc1.
What is the InChIKey of [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate?
The InChIKey is LOTATDFIKGCNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O9/c29-20-13-14-21(30)27(20)19-11-9-17(10-12-19)5-4-8-24(33)35-25(18-6-2-1-3-7-18)36-26(34)37-28-22(31)15-16-23(28)32/h1-3,6-7,9-14,25H,4-5,8,15-16H2.
What are the key properties of [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate?
[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate has a molecular weight of 506.47 g/mol, XLogP of 2.90, 9 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)oxycarbonyloxy-phenylmethyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate is sourced from PubChem (CID 90373390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).