(4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione

C26H31ClN2O4 — CID 40996211

IUPAC(4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(Cl)c2)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C26H31ClN2O4/c1-5-28(6-2)14-7-15-29-23(18-10-8-17(3)9-11-18)22(25(31)26(29)32)24(30)19-12-13-21(33-4)20(27)16-19/h8-13,16,23,30H,5-7,14-15H2,1-4H3/b24-22+/t23-/m1/s1
InChIKeyAIXHKUJUVRRGTG-ZHHPLPSFSA-N
MW471.00 g/mol
LogP4.81
Rot. Bonds9

About (4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione

(4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 40996211) has the molecular formula C26H31ClN2O4 and a molecular weight of 471.00 g/mol. Its IUPAC name is (4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
PubChem CID40996211
Molecular FormulaC26H31ClN2O4
Molecular Weight471.00 g/mol
Exact Mass470.20
IUPAC Name(4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(Cl)c2)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C26H31ClN2O4/c1-5-28(6-2)14-7-15-29-23(18-10-8-17(3)9-11-18)22(25(31)26(29)32)24(30)19-12-13-21(33-4)20(27)16-19/h8-13,16,23,30H,5-7,14-15H2,1-4H3/b24-22+/t23-/m1/s1
InChIKeyAIXHKUJUVRRGTG-ZHHPLPSFSA-N
XLogP4.81
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.00
LogP ≤ 54.81
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 (4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione 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

4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 3763628
4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3826380
1-[3-(diethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 4319328
methyl 4-[(2S)-3-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 28662747
2-[(2S,3Z)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 6996489
(4E,5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 40897250
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1167791
(5R)-1-[3-(diethylamino)propyl]-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1331978
(4Z)-1-butyl-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108643318
1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 3373994
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652366
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
CID 98375643

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione (CID 40996211) is (4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione is CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(Cl)c2)[C@H]1c1ccc(C)cc1.
What is the InChIKey of (4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is AIXHKUJUVRRGTG-ZHHPLPSFSA-N. The full InChI is InChI=1S/C26H31ClN2O4/c1-5-28(6-2)14-7-15-29-23(18-10-8-17(3)9-11-18)22(25(31)26(29)32)24(30)19-12-13-21(33-4)20(27)16-19/h8-13,16,23,30H,5-7,14-15H2,1-4H3/b24-22+/t23-/m1/s1.
What are the key properties of (4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
(4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 471.00 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40996211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).