methyl 4-[3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate

C29H34N2O7 — CID 4635885

IUPACmethyl 4-[3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCCCOc1cccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(C(=O)OC)cc2)c1
InChIInChI=1S/C29H34N2O7/c1-3-16-38-23-7-4-6-22(19-23)26(32)24-25(20-8-10-21(11-9-20)29(35)36-2)31(28(34)27(24)33)13-5-12-30-14-17-37-18-15-30/h4,6-11,19,25,32H,3,5,12-18H2,1-2H3
InChIKeyULNHTJWCYFKMAN-UHFFFAOYSA-N
MW522.60 g/mol
LogP3.41
Rot. Bonds10

About methyl 4-[3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 4635885) has the molecular formula C29H34N2O7 and a molecular weight of 522.60 g/mol. Its IUPAC name is methyl 4-[3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID4635885
Molecular FormulaC29H34N2O7
Molecular Weight522.60 g/mol
Exact Mass522.24
IUPAC Namemethyl 4-[3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCCCOc1cccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(C(=O)OC)cc2)c1
InChIInChI=1S/C29H34N2O7/c1-3-16-38-23-7-4-6-22(19-23)26(32)24-25(20-8-10-21(11-9-20)29(35)36-2)31(28(34)27(24)33)13-5-12-30-14-17-37-18-15-30/h4,6-11,19,25,32H,3,5,12-18H2,1-2H3
InChIKeyULNHTJWCYFKMAN-UHFFFAOYSA-N
XLogP3.41
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 53.41
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'}

Analyze methyl 4-[3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]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

(4E)-5-(4-butoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6171486
4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 4658841
4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 4635890
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 6121865
(4E)-5-(3,4-dichlorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6171428
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 4635891
(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6121795
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6171628
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 40861068
(4E)-5-(4-butoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6121543
4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3402132
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 28760583

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate (CID 4635885) is methyl 4-[3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate is CCCOc1cccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(C(=O)OC)cc2)c1.
What is the InChIKey of methyl 4-[3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate?
The InChIKey is ULNHTJWCYFKMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O7/c1-3-16-38-23-7-4-6-22(19-23)26(32)24-25(20-8-10-21(11-9-20)29(35)36-2)31(28(34)27(24)33)13-5-12-30-14-17-37-18-15-30/h4,6-11,19,25,32H,3,5,12-18H2,1-2H3.
What are the key properties of methyl 4-[3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate?
methyl 4-[3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 522.60 g/mol, XLogP of 3.41, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 4635885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).