propyl 4-[[(3E)-3-[(3-chlorophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate

C29H26ClNO5 — CID 108713494

IUPACpropyl 4-[[(3E)-3-[(3-chlorophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
SMILESCCCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(/O)c3cccc(Cl)c3)C2c2cccc(C)c2)cc1
InChIInChI=1S/C29H26ClNO5/c1-3-14-36-29(35)20-12-10-19(11-13-20)17-31-25(21-7-4-6-18(2)15-21)24(27(33)28(31)34)26(32)22-8-5-9-23(30)16-22/h4-13,15-16,25,32H,3,14,17H2,1-2H3/b26-24+
InChIKeyMWLQRODZGHSXLR-SHHOIMCASA-N
MW503.98 g/mol
LogP5.84
Rot. Bonds7

About propyl 4-[[(3E)-3-[(3-chlorophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate

propyl 4-[[(3E)-3-[(3-chlorophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate (PubChem CID 108713494) has the molecular formula C29H26ClNO5 and a molecular weight of 503.98 g/mol. Its IUPAC name is propyl 4-[[(3E)-3-[(3-chlorophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namepropyl 4-[[(3E)-3-[(3-chlorophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
PubChem CID108713494
Molecular FormulaC29H26ClNO5
Molecular Weight503.98 g/mol
Exact Mass503.15
IUPAC Namepropyl 4-[[(3E)-3-[(3-chlorophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
SMILESCCCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(/O)c3cccc(Cl)c3)C2c2cccc(C)c2)cc1
InChIInChI=1S/C29H26ClNO5/c1-3-14-36-29(35)20-12-10-19(11-13-20)17-31-25(21-7-4-6-18(2)15-21)24(27(33)28(31)34)26(32)22-8-5-9-23(30)16-22/h4-13,15-16,25,32H,3,14,17H2,1-2H3/b26-24+
InChIKeyMWLQRODZGHSXLR-SHHOIMCASA-N
XLogP5.84
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.98
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 propyl 4-[[(3E)-3-[(3-chlorophenyl)-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

ethyl 4-[[(3E)-3-[hydroxy(phenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108713294
propyl 4-[[(3E)-3-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108713538
ethyl 4-[[(3Z)-3-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108713290
propyl 4-[[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108713486
propyl 4-[[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108713476
ethyl 4-[[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108713285
ethyl 4-[[(3Z)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108713352
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione
CID 108714538
1-benzyl-5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3382072
propyl 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108724134
propyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108714077
ethyl 4-[[(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate
CID 108694469

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[(3E)-3-[(3-chlorophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
The IUPAC name of propyl 4-[[(3E)-3-[(3-chlorophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate (CID 108713494) is propyl 4-[[(3E)-3-[(3-chlorophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate.
What is the SMILES notation for propyl 4-[[(3E)-3-[(3-chlorophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
The canonical SMILES for propyl 4-[[(3E)-3-[(3-chlorophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate is CCCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(/O)c3cccc(Cl)c3)C2c2cccc(C)c2)cc1.
What is the InChIKey of propyl 4-[[(3E)-3-[(3-chlorophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
The InChIKey is MWLQRODZGHSXLR-SHHOIMCASA-N. The full InChI is InChI=1S/C29H26ClNO5/c1-3-14-36-29(35)20-12-10-19(11-13-20)17-31-25(21-7-4-6-18(2)15-21)24(27(33)28(31)34)26(32)22-8-5-9-23(30)16-22/h4-13,15-16,25,32H,3,14,17H2,1-2H3/b26-24+.
What are the key properties of propyl 4-[[(3E)-3-[(3-chlorophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
propyl 4-[[(3E)-3-[(3-chlorophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate has a molecular weight of 503.98 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[(3E)-3-[(3-chlorophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 108713494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).