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

C20H17NO7 — CID 1112642

IUPACmethyl (2R)-2-hydroxy-3-[hydroxy(phenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(O)C(=C(O)c2ccccc2)C(=O)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C20H17NO7/c1-27-14-10-8-13(9-11-14)21-18(24)17(23)15(20(21,26)19(25)28-2)16(22)12-6-4-3-5-7-12/h3-11,22,26H,1-2H3/t20-/m1/s1
InChIKeyTXORKZCAWZPGLH-HXUWFJFHSA-N
MW383.36 g/mol
LogP1.44
Rot. Bonds4

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

methyl (2R)-2-hydroxy-3-[hydroxy(phenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidine-2-carboxylate (PubChem CID 1112642) has the molecular formula C20H17NO7 and a molecular weight of 383.36 g/mol. Its IUPAC name is methyl (2R)-2-hydroxy-3-[hydroxy(phenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-hydroxy-3-[hydroxy(phenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidine-2-carboxylate
PubChem CID1112642
Molecular FormulaC20H17NO7
Molecular Weight383.36 g/mol
Exact Mass383.10
IUPAC Namemethyl (2R)-2-hydroxy-3-[hydroxy(phenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(O)C(=C(O)c2ccccc2)C(=O)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C20H17NO7/c1-27-14-10-8-13(9-11-14)21-18(24)17(23)15(20(21,26)19(25)28-2)16(22)12-6-4-3-5-7-12/h3-11,22,26H,1-2H3/t20-/m1/s1
InChIKeyTXORKZCAWZPGLH-HXUWFJFHSA-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 (3E)-2-hydroxy-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate
CID 5289960
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
4-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylazetidin-2-one
CID 12823050
4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2,3-dione
CID 2868730
N'-(benzenesulfonyl)-4-methoxybenzohydrazide
CID 795528
(5S)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 7420614
N'-(2-bromophenyl)sulfonyl-4-methoxybenzohydrazide
CID 8615398
5-benzyl-3,5-dihydroxy-1-(4-methoxyphenyl)-4-phenylpyrrol-2-one
CID 135002668
(3S)-3-(4-methoxyanilino)-2-(4-methoxyphenyl)-3-phenylisoindol-1-one
CID 41022145

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-hydroxy-3-[hydroxy(phenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R)-2-hydroxy-3-[hydroxy(phenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidine-2-carboxylate (CID 1112642) is methyl (2R)-2-hydroxy-3-[hydroxy(phenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-2-hydroxy-3-[hydroxy(phenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R)-2-hydroxy-3-[hydroxy(phenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidine-2-carboxylate is COC(=O)[C@]1(O)C(=C(O)c2ccccc2)C(=O)C(=O)N1c1ccc(OC)cc1.
What is the InChIKey of methyl (2R)-2-hydroxy-3-[hydroxy(phenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidine-2-carboxylate?
The InChIKey is TXORKZCAWZPGLH-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H17NO7/c1-27-14-10-8-13(9-11-14)21-18(24)17(23)15(20(21,26)19(25)28-2)16(22)12-6-4-3-5-7-12/h3-11,22,26H,1-2H3/t20-/m1/s1.
What are the key properties of methyl (2R)-2-hydroxy-3-[hydroxy(phenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidine-2-carboxylate?
methyl (2R)-2-hydroxy-3-[hydroxy(phenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidine-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 (2R)-2-hydroxy-3-[hydroxy(phenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidine-2-carboxylate is sourced from PubChem (CID 1112642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).