ethyl 3-[(3E)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

C29H27NO6 — CID 108685228

IUPACethyl 3-[(3E)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)C2c2ccccc2C)c1
InChIInChI=1S/C29H27NO6/c1-5-36-29(34)20-10-8-11-21(16-20)30-25(22-12-7-6-9-17(22)2)24(27(32)28(30)33)26(31)19-13-14-23(35-4)18(3)15-19/h6-16,25,31H,5H2,1-4H3/b26-24+
InChIKeyUYEDCEIVTNUQNE-SHHOIMCASA-N
MW485.54 g/mol
LogP5.12
Rot. Bonds6

About ethyl 3-[(3E)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

ethyl 3-[(3E)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108685228) has the molecular formula C29H27NO6 and a molecular weight of 485.54 g/mol. Its IUPAC name is ethyl 3-[(3E)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(3E)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID108685228
Molecular FormulaC29H27NO6
Molecular Weight485.54 g/mol
Exact Mass485.18
IUPAC Nameethyl 3-[(3E)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)C2c2ccccc2C)c1
InChIInChI=1S/C29H27NO6/c1-5-36-29(34)20-10-8-11-21(16-20)30-25(22-12-7-6-9-17(22)2)24(27(32)28(30)33)26(31)19-13-14-23(35-4)18(3)15-19/h6-16,25,31H,5H2,1-4H3/b26-24+
InChIKeyUYEDCEIVTNUQNE-SHHOIMCASA-N
XLogP5.12
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethyl 3-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108685186
(4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606574
ethyl 3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108669388
propyl 3-[(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678215
ethyl 3-[(3E)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108682118
ethyl 4-[(3Z)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108697579
(4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677515
ethyl 4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108685160
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578650
ethyl 4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108685118
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108644929
ethyl 3-[(3Z)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108682072

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3E)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 3-[(3E)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108685228) is ethyl 3-[(3E)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[(3E)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 3-[(3E)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)C2c2ccccc2C)c1.
What is the InChIKey of ethyl 3-[(3E)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is UYEDCEIVTNUQNE-SHHOIMCASA-N. The full InChI is InChI=1S/C29H27NO6/c1-5-36-29(34)20-10-8-11-21(16-20)30-25(22-12-7-6-9-17(22)2)24(27(32)28(30)33)26(31)19-13-14-23(35-4)18(3)15-19/h6-16,25,31H,5H2,1-4H3/b26-24+.
What are the key properties of ethyl 3-[(3E)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 3-[(3E)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 485.54 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3E)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108685228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).