ethyl 4-[[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate

C29H27NO7 — CID 108694450

IUPACethyl 4-[[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(OC)cc3OC)C2c2ccccc2)cc1
InChIInChI=1S/C29H27NO7/c1-4-37-29(34)20-12-10-18(11-13-20)17-30-25(19-8-6-5-7-9-19)24(27(32)28(30)33)26(31)22-15-14-21(35-2)16-23(22)36-3/h5-16,25,31H,4,17H2,1-3H3/b26-24-
InChIKeyGTPIHLVMUDWMGG-LCUIJRPUSA-N
MW501.54 g/mol
LogP4.50
Rot. Bonds8

About ethyl 4-[[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate

ethyl 4-[[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate (PubChem CID 108694450) has the molecular formula C29H27NO7 and a molecular weight of 501.54 g/mol. Its IUPAC name is ethyl 4-[[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate
PubChem CID108694450
Molecular FormulaC29H27NO7
Molecular Weight501.54 g/mol
Exact Mass501.18
IUPAC Nameethyl 4-[[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(OC)cc3OC)C2c2ccccc2)cc1
InChIInChI=1S/C29H27NO7/c1-4-37-29(34)20-12-10-18(11-13-20)17-30-25(19-8-6-5-7-9-19)24(27(32)28(30)33)26(31)22-15-14-21(35-2)16-23(22)36-3/h5-16,25,31H,4,17H2,1-3H3/b26-24-
InChIKeyGTPIHLVMUDWMGG-LCUIJRPUSA-N
XLogP4.50
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 54.50
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

ethyl 4-[[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108692579
propyl 4-[[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108713486
ethyl 4-[[(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate
CID 108694481
ethyl 4-[[(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate
CID 108694470
ethyl 4-[[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108708165
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
CID 108601776
propyl 4-[[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108713476
methyl 4-[[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108698879
ethyl 4-[[(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate
CID 108694469
ethyl 4-[[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108713285
4-[[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid
CID 108598581
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584918

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate?
The IUPAC name of ethyl 4-[[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate (CID 108694450) is ethyl 4-[[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate?
The canonical SMILES for ethyl 4-[[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate is CCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(OC)cc3OC)C2c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate?
The InChIKey is GTPIHLVMUDWMGG-LCUIJRPUSA-N. The full InChI is InChI=1S/C29H27NO7/c1-4-37-29(34)20-12-10-18(11-13-20)17-30-25(19-8-6-5-7-9-19)24(27(32)28(30)33)26(31)22-15-14-21(35-2)16-23(22)36-3/h5-16,25,31H,4,17H2,1-3H3/b26-24-.
What are the key properties of ethyl 4-[[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate?
ethyl 4-[[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate has a molecular weight of 501.54 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 108694450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).