methyl 1-(4-ethoxycarbonylphenyl)-2-hydroxy-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidine-2-carboxylate

C22H19NO8 — CID 3648863

IUPACmethyl 1-(4-ethoxycarbonylphenyl)-2-hydroxy-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidine-2-carboxylate
SMILESCCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(O)c3ccccc3)C2(O)C(=O)OC)cc1
InChIInChI=1S/C22H19NO8/c1-3-31-20(27)14-9-11-15(12-10-14)23-19(26)18(25)16(22(23,29)21(28)30-2)17(24)13-7-5-4-6-8-13/h4-12,24,29H,3H2,1-2H3
InChIKeyIIOMFZNIEGZOJE-UHFFFAOYSA-N
MW425.39 g/mol
LogP1.61
Rot. Bonds5

About methyl 1-(4-ethoxycarbonylphenyl)-2-hydroxy-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidine-2-carboxylate

methyl 1-(4-ethoxycarbonylphenyl)-2-hydroxy-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidine-2-carboxylate (PubChem CID 3648863) has the molecular formula C22H19NO8 and a molecular weight of 425.39 g/mol. Its IUPAC name is methyl 1-(4-ethoxycarbonylphenyl)-2-hydroxy-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-ethoxycarbonylphenyl)-2-hydroxy-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidine-2-carboxylate
PubChem CID3648863
Molecular FormulaC22H19NO8
Molecular Weight425.39 g/mol
Exact Mass425.11
IUPAC Namemethyl 1-(4-ethoxycarbonylphenyl)-2-hydroxy-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidine-2-carboxylate
SMILESCCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(O)c3ccccc3)C2(O)C(=O)OC)cc1
InChIInChI=1S/C22H19NO8/c1-3-31-20(27)14-9-11-15(12-10-14)23-19(26)18(25)16(22(23,29)21(28)30-2)17(24)13-7-5-4-6-8-13/h4-12,24,29H,3H2,1-2H3
InChIKeyIIOMFZNIEGZOJE-UHFFFAOYSA-N
XLogP1.61
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-hydroxy-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate
CID 1496467
methyl (2R)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-1-phenyl-2-piperidin-1-ylpyrrolidine-2-carboxylate
CID 1492643
CID 158970570
CID 158970570
ethyl benzoate;sulfuryl dichloride
CID 159512060
chloroethane;ethyl benzoate
CID 91175503
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl benzoate;toluene
CID 23150750
ethyl 4-[2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 3851348
ethyl 4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 1372210
ethyl 4-(1-benzamidoethyl)benzoate
CID 164679165
ethyl benzoate;methoxymethane;propane-1,2-diol
CID 70372869
ethyl 4-[(3E)-2-(3-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108681960

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-ethoxycarbonylphenyl)-2-hydroxy-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(4-ethoxycarbonylphenyl)-2-hydroxy-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidine-2-carboxylate (CID 3648863) is methyl 1-(4-ethoxycarbonylphenyl)-2-hydroxy-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-ethoxycarbonylphenyl)-2-hydroxy-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(4-ethoxycarbonylphenyl)-2-hydroxy-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidine-2-carboxylate is CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(O)c3ccccc3)C2(O)C(=O)OC)cc1.
What is the InChIKey of methyl 1-(4-ethoxycarbonylphenyl)-2-hydroxy-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidine-2-carboxylate?
The InChIKey is IIOMFZNIEGZOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO8/c1-3-31-20(27)14-9-11-15(12-10-14)23-19(26)18(25)16(22(23,29)21(28)30-2)17(24)13-7-5-4-6-8-13/h4-12,24,29H,3H2,1-2H3.
What are the key properties of methyl 1-(4-ethoxycarbonylphenyl)-2-hydroxy-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidine-2-carboxylate?
methyl 1-(4-ethoxycarbonylphenyl)-2-hydroxy-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidine-2-carboxylate has a molecular weight of 425.39 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-ethoxycarbonylphenyl)-2-hydroxy-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidine-2-carboxylate is sourced from PubChem (CID 3648863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).