(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C24H26ClNO7 — CID 108612541

IUPAC(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(/O)c2cc(OC)c(Cl)cc2OC)C1c1ccc(OC)cc1
InChIInChI=1S/C24H26ClNO7/c1-30-11-5-10-26-21(14-6-8-15(31-2)9-7-14)20(23(28)24(26)29)22(27)16-12-19(33-4)17(25)13-18(16)32-3/h6-9,12-13,21,27H,5,10-11H2,1-4H3/b22-20+
InChIKeyCMPHRDQZWKQTFO-LSDHQDQOSA-N
MW475.93 g/mol
LogP3.82
Rot. Bonds9

About (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione

(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 108612541) has the molecular formula C24H26ClNO7 and a molecular weight of 475.93 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
PubChem CID108612541
Molecular FormulaC24H26ClNO7
Molecular Weight475.93 g/mol
Exact Mass475.14
IUPAC Name(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(/O)c2cc(OC)c(Cl)cc2OC)C1c1ccc(OC)cc1
InChIInChI=1S/C24H26ClNO7/c1-30-11-5-10-26-21(14-6-8-15(31-2)9-7-14)20(23(28)24(26)29)22(27)16-12-19(33-4)17(25)13-18(16)32-3/h6-9,12-13,21,27H,5,10-11H2,1-4H3/b22-20+
InChIKeyCMPHRDQZWKQTFO-LSDHQDQOSA-N
XLogP3.82
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-phenylpyrrolidine-2,3-dione
CID 108640263
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108611655
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612615
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108597487
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108612591
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627631
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108617835
(4E)-5-(4-tert-butylphenyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 108719134
(4Z)-5-(4-tert-butylphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108585648
(4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98367551
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586168
(4E,5S)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98366847

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 108612541) is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)/C(=C(/O)c2cc(OC)c(Cl)cc2OC)C1c1ccc(OC)cc1.
What is the InChIKey of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The InChIKey is CMPHRDQZWKQTFO-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H26ClNO7/c1-30-11-5-10-26-21(14-6-8-15(31-2)9-7-14)20(23(28)24(26)29)22(27)16-12-19(33-4)17(25)13-18(16)32-3/h6-9,12-13,21,27H,5,10-11H2,1-4H3/b22-20+.
What are the key properties of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 475.93 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108612541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).