methyl 4-[1-[2-(2-hydroxyethoxy)ethyl]-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

C23H22N2O9 — CID 4310040

IUPACmethyl 4-[1-[2-(2-hydroxyethoxy)ethyl]-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(=C(O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2CCOCCO)cc1
InChIInChI=1S/C23H22N2O9/c1-33-23(30)15-7-5-14(6-8-15)19-18(20(27)16-3-2-4-17(13-16)25(31)32)21(28)22(29)24(19)9-11-34-12-10-26/h2-8,13,19,26-27H,9-12H2,1H3
InChIKeyZBVHBKLYFFVHRP-UHFFFAOYSA-N
MW470.43 g/mol
LogP1.81
Rot. Bonds9

About methyl 4-[1-[2-(2-hydroxyethoxy)ethyl]-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[1-[2-(2-hydroxyethoxy)ethyl]-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 4310040) has the molecular formula C23H22N2O9 and a molecular weight of 470.43 g/mol. Its IUPAC name is methyl 4-[1-[2-(2-hydroxyethoxy)ethyl]-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[2-(2-hydroxyethoxy)ethyl]-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID4310040
Molecular FormulaC23H22N2O9
Molecular Weight470.43 g/mol
Exact Mass470.13
IUPAC Namemethyl 4-[1-[2-(2-hydroxyethoxy)ethyl]-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(=C(O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2CCOCCO)cc1
InChIInChI=1S/C23H22N2O9/c1-33-23(30)15-7-5-14(6-8-15)19-18(20(27)16-3-2-4-17(13-16)25(31)32)21(28)22(29)24(19)9-11-34-12-10-26/h2-8,13,19,26-27H,9-12H2,1H3
InChIKeyZBVHBKLYFFVHRP-UHFFFAOYSA-N
XLogP1.81
TPSA156.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.43
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(5R)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 7461502
(5R)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 41069528
(4E,5R)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 98382132
(4E,5R)-1-[2-(2-hydroxyethoxy)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 98382700
1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 4520595
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6060753
1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 5085696
(4E)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 6039801
(5R)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 40592716
methyl 4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 6017152
5-(2,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 3821524
(5S)-5-(4-fluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 41069922

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[2-(2-hydroxyethoxy)ethyl]-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[1-[2-(2-hydroxyethoxy)ethyl]-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 4310040) is methyl 4-[1-[2-(2-hydroxyethoxy)ethyl]-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[1-[2-(2-hydroxyethoxy)ethyl]-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[1-[2-(2-hydroxyethoxy)ethyl]-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2C(=C(O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2CCOCCO)cc1.
What is the InChIKey of methyl 4-[1-[2-(2-hydroxyethoxy)ethyl]-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The InChIKey is ZBVHBKLYFFVHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O9/c1-33-23(30)15-7-5-14(6-8-15)19-18(20(27)16-3-2-4-17(13-16)25(31)32)21(28)22(29)24(19)9-11-34-12-10-26/h2-8,13,19,26-27H,9-12H2,1H3.
What are the key properties of methyl 4-[1-[2-(2-hydroxyethoxy)ethyl]-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
methyl 4-[1-[2-(2-hydroxyethoxy)ethyl]-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 470.43 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[2-(2-hydroxyethoxy)ethyl]-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 4310040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).