methyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetate

C22H21NO7 — CID 3144840

IUPACmethyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetate
SMILESCCOc1cc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2CC(=O)OC)ccc1O
InChIInChI=1S/C22H21NO7/c1-3-30-16-11-14(9-10-15(16)24)19-18(20(26)13-7-5-4-6-8-13)21(27)22(28)23(19)12-17(25)29-2/h4-11,19,24,26H,3,12H2,1-2H3
InChIKeyHMRJNFVJWCTVFJ-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.39
Rot. Bonds6

About methyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetate

methyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetate (PubChem CID 3144840) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is methyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetate
PubChem CID3144840
Molecular FormulaC22H21NO7
Molecular Weight411.41 g/mol
Exact Mass411.13
IUPAC Namemethyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetate
SMILESCCOc1cc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2CC(=O)OC)ccc1O
InChIInChI=1S/C22H21NO7/c1-3-30-16-11-14(9-10-15(16)24)19-18(20(26)13-7-5-4-6-8-13)21(27)22(28)23(19)12-17(25)29-2/h4-11,19,24,26H,3,12H2,1-2H3
InChIKeyHMRJNFVJWCTVFJ-UHFFFAOYSA-N
XLogP2.39
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.39
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

(5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7371750
(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione
CID 5293065
(4E,5S)-5-(3-ethoxy-4-hydroxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98317884
1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 3379649
(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108715605
(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108715590
(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108715589
(5S)-5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 1080362
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6291734
methyl 2-[(2R)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetate
CID 1146861
1-hexadecyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 3783942
(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108715571

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetate?
The IUPAC name of methyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetate (CID 3144840) is methyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetate is CCOc1cc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2CC(=O)OC)ccc1O.
What is the InChIKey of methyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetate?
The InChIKey is HMRJNFVJWCTVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO7/c1-3-30-16-11-14(9-10-15(16)24)19-18(20(26)13-7-5-4-6-8-13)21(27)22(28)23(19)12-17(25)29-2/h4-11,19,24,26H,3,12H2,1-2H3.
What are the key properties of methyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetate?
methyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetate has a molecular weight of 411.41 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetate is sourced from PubChem (CID 3144840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).