[4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] 4-methoxybenzoate

C33H34N2O7 — CID 6026940

IUPAC[4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C3/C(=C(\O)c4ccc(C)cc4)C(=O)C(=O)N3CCCN3CCOCC3)cc2)cc1
InChIInChI=1S/C33H34N2O7/c1-22-4-6-24(7-5-22)30(36)28-29(35(32(38)31(28)37)17-3-16-34-18-20-41-21-19-34)23-8-14-27(15-9-23)42-33(39)25-10-12-26(40-2)13-11-25/h4-15,29,36H,3,16-21H2,1-2H3/b30-28+
InChIKeySTPMLPGZDYDZGS-SJCQXOIGSA-N
MW570.64 g/mol
LogP4.37
Rot. Bonds9

About [4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] 4-methoxybenzoate

[4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] 4-methoxybenzoate (PubChem CID 6026940) has the molecular formula C33H34N2O7 and a molecular weight of 570.64 g/mol. Its IUPAC name is [4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] 4-methoxybenzoate
PubChem CID6026940
Molecular FormulaC33H34N2O7
Molecular Weight570.64 g/mol
Exact Mass570.24
IUPAC Name[4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C3/C(=C(\O)c4ccc(C)cc4)C(=O)C(=O)N3CCCN3CCOCC3)cc2)cc1
InChIInChI=1S/C33H34N2O7/c1-22-4-6-24(7-5-22)30(36)28-29(35(32(38)31(28)37)17-3-16-34-18-20-41-21-19-34)23-8-14-27(15-9-23)42-33(39)25-10-12-26(40-2)13-11-25/h4-15,29,36H,3,16-21H2,1-2H3/b30-28+
InChIKeySTPMLPGZDYDZGS-SJCQXOIGSA-N
XLogP4.37
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.64
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] 4-methoxybenzoate 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

(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 1155568
(5R)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 28605787
5-(4-ethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3726562
4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 2907839
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1341493
(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 980652
[4-[3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] benzoate
CID 3474925
4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 3146608
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5389238
(5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1161604
(4E,5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98302361
(4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 5447669

Frequently Asked Questions

What is the IUPAC name of [4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] 4-methoxybenzoate?
The IUPAC name of [4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] 4-methoxybenzoate (CID 6026940) is [4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(C3/C(=C(\O)c4ccc(C)cc4)C(=O)C(=O)N3CCCN3CCOCC3)cc2)cc1.
What is the InChIKey of [4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] 4-methoxybenzoate?
The InChIKey is STPMLPGZDYDZGS-SJCQXOIGSA-N. The full InChI is InChI=1S/C33H34N2O7/c1-22-4-6-24(7-5-22)30(36)28-29(35(32(38)31(28)37)17-3-16-34-18-20-41-21-19-34)23-8-14-27(15-9-23)42-33(39)25-10-12-26(40-2)13-11-25/h4-15,29,36H,3,16-21H2,1-2H3/b30-28+.
What are the key properties of [4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] 4-methoxybenzoate?
[4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] 4-methoxybenzoate has a molecular weight of 570.64 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 6026940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).