ethyl 4-[[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate

C29H26ClNO6 — CID 108713285

IUPACethyl 4-[[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(/O)c3cc(Cl)ccc3OC)C2c2cccc(C)c2)cc1
InChIInChI=1S/C29H26ClNO6/c1-4-37-29(35)19-10-8-18(9-11-19)16-31-25(20-7-5-6-17(2)14-20)24(27(33)28(31)34)26(32)22-15-21(30)12-13-23(22)36-3/h5-15,25,32H,4,16H2,1-3H3/b26-24+
InChIKeyAPQGAESMCAUCRS-SHHOIMCASA-N
MW519.98 g/mol
LogP5.46
Rot. Bonds7

About ethyl 4-[[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate

ethyl 4-[[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate (PubChem CID 108713285) has the molecular formula C29H26ClNO6 and a molecular weight of 519.98 g/mol. Its IUPAC name is ethyl 4-[[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
PubChem CID108713285
Molecular FormulaC29H26ClNO6
Molecular Weight519.98 g/mol
Exact Mass519.14
IUPAC Nameethyl 4-[[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(/O)c3cc(Cl)ccc3OC)C2c2cccc(C)c2)cc1
InChIInChI=1S/C29H26ClNO6/c1-4-37-29(35)19-10-8-18(9-11-19)16-31-25(20-7-5-6-17(2)14-20)24(27(33)28(31)34)26(32)22-15-21(30)12-13-23(22)36-3/h5-15,25,32H,4,16H2,1-3H3/b26-24+
InChIKeyAPQGAESMCAUCRS-SHHOIMCASA-N
XLogP5.46
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.98
LogP ≤ 55.46
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'}

Analyze ethyl 4-[[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl 4-[[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108713476
ethyl 4-[[(3Z)-3-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108713290
ethyl 4-[[(3E)-3-[hydroxy(phenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108713294
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108620147
propyl 4-[[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108713486
propyl 4-[[(3E)-3-[(3-chlorophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108713494
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108693814
ethyl 4-[[(3Z)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108713352
propyl 4-[[(3E)-3-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108713538
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620234
methyl 4-[[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108696127
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108640915

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
The IUPAC name of ethyl 4-[[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate (CID 108713285) is ethyl 4-[[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
The canonical SMILES for ethyl 4-[[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate is CCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(/O)c3cc(Cl)ccc3OC)C2c2cccc(C)c2)cc1.
What is the InChIKey of ethyl 4-[[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
The InChIKey is APQGAESMCAUCRS-SHHOIMCASA-N. The full InChI is InChI=1S/C29H26ClNO6/c1-4-37-29(35)19-10-8-18(9-11-19)16-31-25(20-7-5-6-17(2)14-20)24(27(33)28(31)34)26(32)22-15-21(30)12-13-23(22)36-3/h5-15,25,32H,4,16H2,1-3H3/b26-24+.
What are the key properties of ethyl 4-[[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
ethyl 4-[[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate has a molecular weight of 519.98 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 108713285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).