methyl 2-[4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate

C28H25NO8 — CID 108669206

IUPACmethyl 2-[4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(OC)ccc3OC)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C28H25NO8/c1-35-20-12-13-22(36-2)21(15-20)26(32)24-25(17-6-10-19(30)11-7-17)29(28(34)27(24)33)18-8-4-16(5-9-18)14-23(31)37-3/h4-13,15,25,30,32H,14H2,1-3H3/b26-24+
InChIKeyBTNVVVSIGRMZGP-SHHOIMCASA-N
MW503.51 g/mol
LogP3.75
Rot. Bonds7

About methyl 2-[4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate

methyl 2-[4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate (PubChem CID 108669206) has the molecular formula C28H25NO8 and a molecular weight of 503.51 g/mol. Its IUPAC name is methyl 2-[4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
PubChem CID108669206
Molecular FormulaC28H25NO8
Molecular Weight503.51 g/mol
Exact Mass503.16
IUPAC Namemethyl 2-[4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(OC)ccc3OC)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C28H25NO8/c1-35-20-12-13-22(36-2)21(15-20)26(32)24-25(17-6-10-19(30)11-7-17)29(28(34)27(24)33)18-8-4-16(5-9-18)14-23(31)37-3/h4-13,15,25,30,32H,14H2,1-3H3/b26-24+
InChIKeyBTNVVVSIGRMZGP-SHHOIMCASA-N
XLogP3.75
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 53.75
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 4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108683359
methyl 4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108665573
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108582197
methyl 2-[4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108681948
(4E)-1-(3,4-dimethoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108683098
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108616820
(4E)-1-(4-butylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108683272
methyl 2-[4-[(3E)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108697517
methyl 2-[4-[(3E)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108669240
methyl 2-[4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108669203
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575717
methyl 2-[4-[(3Z)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108699163

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate (CID 108669206) is methyl 2-[4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate is COC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(OC)ccc3OC)C2c2ccc(O)cc2)cc1.
What is the InChIKey of methyl 2-[4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?
The InChIKey is BTNVVVSIGRMZGP-SHHOIMCASA-N. The full InChI is InChI=1S/C28H25NO8/c1-35-20-12-13-22(36-2)21(15-20)26(32)24-25(17-6-10-19(30)11-7-17)29(28(34)27(24)33)18-8-4-16(5-9-18)14-23(31)37-3/h4-13,15,25,30,32H,14H2,1-3H3/b26-24+.
What are the key properties of methyl 2-[4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?
methyl 2-[4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate has a molecular weight of 503.51 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 108669206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).