methyl (3E)-2-hydroxy-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate

C20H17NO7 — CID 5289960

IUPACmethyl (3E)-2-hydroxy-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1(O)/C(=C(\O)c2ccc(OC)cc2)C(=O)C(=O)N1c1ccccc1
InChIInChI=1S/C20H17NO7/c1-27-14-10-8-12(9-11-14)16(22)15-17(23)18(24)21(13-6-4-3-5-7-13)20(15,26)19(25)28-2/h3-11,22,26H,1-2H3/b16-15-
InChIKeyJOMGZAXCCAEWRM-NXVVXOECSA-N
MW383.36 g/mol
LogP1.44
Rot. Bonds4

About methyl (3E)-2-hydroxy-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate

methyl (3E)-2-hydroxy-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate (PubChem CID 5289960) has the molecular formula C20H17NO7 and a molecular weight of 383.36 g/mol. Its IUPAC name is methyl (3E)-2-hydroxy-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (3E)-2-hydroxy-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate
PubChem CID5289960
Molecular FormulaC20H17NO7
Molecular Weight383.36 g/mol
Exact Mass383.10
IUPAC Namemethyl (3E)-2-hydroxy-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1(O)/C(=C(\O)c2ccc(OC)cc2)C(=O)C(=O)N1c1ccccc1
InChIInChI=1S/C20H17NO7/c1-27-14-10-8-12(9-11-14)16(22)15-17(23)18(24)21(13-6-4-3-5-7-13)20(15,26)19(25)28-2/h3-11,22,26H,1-2H3/b16-15-
InChIKeyJOMGZAXCCAEWRM-NXVVXOECSA-N
XLogP1.44
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (2R)-2-hydroxy-3-[hydroxy(phenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidine-2-carboxylate
CID 1112642
methyl (2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-hydroxy-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate
CID 1496467
methyl 1-(4-ethoxycarbonylphenyl)-2-hydroxy-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidine-2-carboxylate
CID 3648863
methyl (2R)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-1-phenyl-2-piperidin-1-ylpyrrolidine-2-carboxylate
CID 1492643
(9E)-9-[hydroxy-(4-methoxyphenyl)methylidene]-6-[2-(hydroxymethyl)phenyl]-1,3,6-triazaspiro[4.4]nonane-2,4,7,8-tetrone
CID 163183715
N'-(benzenesulfonyl)-4-methoxybenzohydrazide
CID 795528
ethyl 4-anilino-3-[2-[2-(4-methoxybenzoyl)hydrazinyl]-2-oxoacetyl]-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
CID 51138450
N'-(2-bromophenyl)sulfonyl-4-methoxybenzohydrazide
CID 8615398
anisole;methyl 4-methoxybenzoate
CID 158093995
4-methoxy-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983942
N-(2-bromophenyl)-4-methoxybenzamide
CID 5176555
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 5441845

Frequently Asked Questions

What is the IUPAC name of methyl (3E)-2-hydroxy-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (3E)-2-hydroxy-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate (CID 5289960) is methyl (3E)-2-hydroxy-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (3E)-2-hydroxy-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (3E)-2-hydroxy-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate is COC(=O)C1(O)/C(=C(\O)c2ccc(OC)cc2)C(=O)C(=O)N1c1ccccc1.
What is the InChIKey of methyl (3E)-2-hydroxy-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate?
The InChIKey is JOMGZAXCCAEWRM-NXVVXOECSA-N. The full InChI is InChI=1S/C20H17NO7/c1-27-14-10-8-12(9-11-14)16(22)15-17(23)18(24)21(13-6-4-3-5-7-13)20(15,26)19(25)28-2/h3-11,22,26H,1-2H3/b16-15-.
What are the key properties of methyl (3E)-2-hydroxy-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate?
methyl (3E)-2-hydroxy-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate has a molecular weight of 383.36 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-2-hydroxy-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 5289960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).