(2,5-dioxopyrrolidin-1-yl) 2-[2-[3-[4-(hydroxymethyl)-3-nitrophenoxy]-3-oxopropoxy]ethoxy]propanoate

C19H22N2O11 — CID 175107466

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[2-[3-[4-(hydroxymethyl)-3-nitrophenoxy]-3-oxopropoxy]ethoxy]propanoate
SMILESCC(OCCOCCC(=O)Oc1ccc(CO)c([N+](=O)[O-])c1)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C19H22N2O11/c1-12(19(26)32-20-16(23)4-5-17(20)24)30-9-8-29-7-6-18(25)31-14-3-2-13(11-22)15(10-14)21(27)28/h2-3,10,12,22H,4-9,11H2,1H3
InChIKeyPDQYAVBMVPSHOF-UHFFFAOYSA-N
MW454.39 g/mol
LogP0.41
Rot. Bonds12

About (2,5-dioxopyrrolidin-1-yl) 2-[2-[3-[4-(hydroxymethyl)-3-nitrophenoxy]-3-oxopropoxy]ethoxy]propanoate

(2,5-dioxopyrrolidin-1-yl) 2-[2-[3-[4-(hydroxymethyl)-3-nitrophenoxy]-3-oxopropoxy]ethoxy]propanoate (PubChem CID 175107466) has the molecular formula C19H22N2O11 and a molecular weight of 454.39 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[2-[3-[4-(hydroxymethyl)-3-nitrophenoxy]-3-oxopropoxy]ethoxy]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[2-[3-[4-(hydroxymethyl)-3-nitrophenoxy]-3-oxopropoxy]ethoxy]propanoate
PubChem CID175107466
Molecular FormulaC19H22N2O11
Molecular Weight454.39 g/mol
Exact Mass454.12
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[2-[3-[4-(hydroxymethyl)-3-nitrophenoxy]-3-oxopropoxy]ethoxy]propanoate
SMILESCC(OCCOCCC(=O)Oc1ccc(CO)c([N+](=O)[O-])c1)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C19H22N2O11/c1-12(19(26)32-20-16(23)4-5-17(20)24)30-9-8-29-7-6-18(25)31-14-3-2-13(11-22)15(10-14)21(27)28/h2-3,10,12,22H,4-9,11H2,1H3
InChIKeyPDQYAVBMVPSHOF-UHFFFAOYSA-N
XLogP0.41
TPSA171.81 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.39
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) 2-[2-[3-[4-(hydroxymethyl)-3-nitrophenoxy]-3-oxopropoxy]ethoxy]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[2-[3-[4-(hydroxymethyl)-3-nitrophenoxy]-3-oxopropoxy]ethoxy]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[2-[3-[4-(hydroxymethyl)-3-nitrophenoxy]-3-oxopropoxy]ethoxy]propanoate (CID 175107466) is (2,5-dioxopyrrolidin-1-yl) 2-[2-[3-[4-(hydroxymethyl)-3-nitrophenoxy]-3-oxopropoxy]ethoxy]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[2-[3-[4-(hydroxymethyl)-3-nitrophenoxy]-3-oxopropoxy]ethoxy]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[2-[3-[4-(hydroxymethyl)-3-nitrophenoxy]-3-oxopropoxy]ethoxy]propanoate is CC(OCCOCCC(=O)Oc1ccc(CO)c([N+](=O)[O-])c1)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[2-[3-[4-(hydroxymethyl)-3-nitrophenoxy]-3-oxopropoxy]ethoxy]propanoate?
The InChIKey is PDQYAVBMVPSHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O11/c1-12(19(26)32-20-16(23)4-5-17(20)24)30-9-8-29-7-6-18(25)31-14-3-2-13(11-22)15(10-14)21(27)28/h2-3,10,12,22H,4-9,11H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[2-[3-[4-(hydroxymethyl)-3-nitrophenoxy]-3-oxopropoxy]ethoxy]propanoate?
(2,5-dioxopyrrolidin-1-yl) 2-[2-[3-[4-(hydroxymethyl)-3-nitrophenoxy]-3-oxopropoxy]ethoxy]propanoate has a molecular weight of 454.39 g/mol, XLogP of 0.41, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[2-[3-[4-(hydroxymethyl)-3-nitrophenoxy]-3-oxopropoxy]ethoxy]propanoate is sourced from PubChem (CID 175107466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).