[3-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

C29H27NO7 — CID 108688176

IUPAC[3-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3c(OC)cccc3OC)C2c2cccc(OC(C)=O)c2)cc1
InChIInChI=1S/C29H27NO7/c1-5-18-12-14-20(15-13-18)30-26(19-8-6-9-21(16-19)37-17(2)31)25(28(33)29(30)34)27(32)24-22(35-3)10-7-11-23(24)36-4/h6-16,26,32H,5H2,1-4H3/b27-25+
InChIKeyIYMVCXIIHWUBAZ-IMVLJIQESA-N
MW501.54 g/mol
LogP4.82
Rot. Bonds7

About [3-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

[3-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108688176) has the molecular formula C29H27NO7 and a molecular weight of 501.54 g/mol. Its IUPAC name is [3-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
PubChem CID108688176
Molecular FormulaC29H27NO7
Molecular Weight501.54 g/mol
Exact Mass501.18
IUPAC Name[3-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3c(OC)cccc3OC)C2c2cccc(OC(C)=O)c2)cc1
InChIInChI=1S/C29H27NO7/c1-5-18-12-14-20(15-13-18)30-26(19-8-6-9-21(16-19)37-17(2)31)25(28(33)29(30)34)27(32)24-22(35-3)10-7-11-23(24)36-4/h6-16,26,32H,5H2,1-4H3/b27-25+
InChIKeyIYMVCXIIHWUBAZ-IMVLJIQESA-N
XLogP4.82
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 54.82
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[(3E)-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688124
[3-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688154
[3-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688166
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577340
2-[4-[(3Z)-3-[(4-ethylphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108666703
[3-[(3E)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688115
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577343
[3-[(3E)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687967
2-[4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108666760
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577027
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577348
[3-[(3Z)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688252

Frequently Asked Questions

What is the IUPAC name of [3-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [3-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108688176) is [3-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [3-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [3-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is CCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3c(OC)cccc3OC)C2c2cccc(OC(C)=O)c2)cc1.
What is the InChIKey of [3-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The InChIKey is IYMVCXIIHWUBAZ-IMVLJIQESA-N. The full InChI is InChI=1S/C29H27NO7/c1-5-18-12-14-20(15-13-18)30-26(19-8-6-9-21(16-19)37-17(2)31)25(28(33)29(30)34)27(32)24-22(35-3)10-7-11-23(24)36-4/h6-16,26,32H,5H2,1-4H3/b27-25+.
What are the key properties of [3-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
[3-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 501.54 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108688176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).