methyl 4-[(2S)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-methyl-4,5-dioxopyrrolidin-2-yl]benzoate

C22H21NO7 — CID 1072328

IUPACmethyl 4-[(2S)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-methyl-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C(=C(O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2C)cc1
InChIInChI=1S/C22H21NO7/c1-23-18(12-5-7-13(8-6-12)22(27)30-4)17(20(25)21(23)26)19(24)14-9-10-15(28-2)16(11-14)29-3/h5-11,18,24H,1-4H3/t18-/m0/s1
InChIKeyBFORGLXJYFSCNC-SFHVURJKSA-N
MW411.41 g/mol
LogP2.54
Rot. Bonds5

About methyl 4-[(2S)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-methyl-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[(2S)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-methyl-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 1072328) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is methyl 4-[(2S)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-methyl-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-methyl-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID1072328
Molecular FormulaC22H21NO7
Molecular Weight411.41 g/mol
Exact Mass411.13
IUPAC Namemethyl 4-[(2S)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-methyl-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C(=C(O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2C)cc1
InChIInChI=1S/C22H21NO7/c1-23-18(12-5-7-13(8-6-12)22(27)30-4)17(20(25)21(23)26)19(24)14-9-10-15(28-2)16(11-14)29-3/h5-11,18,24H,1-4H3/t18-/m0/s1
InChIKeyBFORGLXJYFSCNC-SFHVURJKSA-N
XLogP2.54
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
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 4-[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108683368
methyl 4-[[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108690539
5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 2868258
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 1102552
methyl 4-[(2R)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 27305863
methyl 4-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 1153380
(5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-methyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 1072336
(5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-methylpyrrolidine-2,3-dione
CID 1072314
(4E)-5-(4-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione
CID 110276895
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-2,3-dione
CID 110277069
propan-2-yl 4-[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108708453
methyl 4-[(2S,3E)-1-[2-(dimethylamino)ethyl]-3-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 98355170

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-methyl-4,5-dioxopyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(2S)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-methyl-4,5-dioxopyrrolidin-2-yl]benzoate (CID 1072328) is methyl 4-[(2S)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-methyl-4,5-dioxopyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-methyl-4,5-dioxopyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2S)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-methyl-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc([C@H]2C(=C(O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2C)cc1.
What is the InChIKey of methyl 4-[(2S)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-methyl-4,5-dioxopyrrolidin-2-yl]benzoate?
The InChIKey is BFORGLXJYFSCNC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21NO7/c1-23-18(12-5-7-13(8-6-12)22(27)30-4)17(20(25)21(23)26)19(24)14-9-10-15(28-2)16(11-14)29-3/h5-11,18,24H,1-4H3/t18-/m0/s1.
What are the key properties of methyl 4-[(2S)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-methyl-4,5-dioxopyrrolidin-2-yl]benzoate?
methyl 4-[(2S)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-methyl-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 411.41 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-methyl-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 1072328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).