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

C31H31NO7 — CID 108713486

IUPACpropyl 4-[[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
SMILESCCCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(OC)cc3OC)C2c2cccc(C)c2)cc1
InChIInChI=1S/C31H31NO7/c1-5-15-39-31(36)21-11-9-20(10-12-21)18-32-27(22-8-6-7-19(2)16-22)26(29(34)30(32)35)28(33)24-14-13-23(37-3)17-25(24)38-4/h6-14,16-17,27,33H,5,15,18H2,1-4H3/b28-26-
InChIKeyBMMPEUBLWIMPOU-SGEDCAFJSA-N
MW529.59 g/mol
LogP5.20
Rot. Bonds9

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

propyl 4-[[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate (PubChem CID 108713486) has the molecular formula C31H31NO7 and a molecular weight of 529.59 g/mol. Its IUPAC name is propyl 4-[[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namepropyl 4-[[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
PubChem CID108713486
Molecular FormulaC31H31NO7
Molecular Weight529.59 g/mol
Exact Mass529.21
IUPAC Namepropyl 4-[[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
SMILESCCCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(OC)cc3OC)C2c2cccc(C)c2)cc1
InChIInChI=1S/C31H31NO7/c1-5-15-39-31(36)21-11-9-20(10-12-21)18-32-27(22-8-6-7-19(2)16-22)26(29(34)30(32)35)28(33)24-14-13-23(37-3)17-25(24)38-4/h6-14,16-17,27,33H,5,15,18H2,1-4H3/b28-26-
InChIKeyBMMPEUBLWIMPOU-SGEDCAFJSA-N
XLogP5.20
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.59
LogP ≤ 55.20
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

propyl 4-[[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108713476
ethyl 4-[[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate
CID 108694450
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-[[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108692579
ethyl 4-[[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108713285
propyl 4-[[(3E)-3-[(3-chlorophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108713494
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584918
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
methyl 4-[[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108698879
ethyl 4-[[(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate
CID 108694470
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584909

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
The IUPAC name of propyl 4-[[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate (CID 108713486) is propyl 4-[[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate.
What is the SMILES notation for propyl 4-[[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
The canonical SMILES for propyl 4-[[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate is CCCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(OC)cc3OC)C2c2cccc(C)c2)cc1.
What is the InChIKey of propyl 4-[[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
The InChIKey is BMMPEUBLWIMPOU-SGEDCAFJSA-N. The full InChI is InChI=1S/C31H31NO7/c1-5-15-39-31(36)21-11-9-20(10-12-21)18-32-27(22-8-6-7-19(2)16-22)26(29(34)30(32)35)28(33)24-14-13-23(37-3)17-25(24)38-4/h6-14,16-17,27,33H,5,15,18H2,1-4H3/b28-26-.
What are the key properties of propyl 4-[[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
propyl 4-[[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate has a molecular weight of 529.59 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 108713486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).