(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione

C24H26ClNO5 — CID 108636181

IUPAC(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCOc1ccc(C2/C(=C(\O)c3cc(OC)ccc3Cl)C(=O)C(=O)N2CCC)cc1
InChIInChI=1S/C24H26ClNO5/c1-4-12-26-21(15-6-8-16(9-7-15)31-13-5-2)20(23(28)24(26)29)22(27)18-14-17(30-3)10-11-19(18)25/h6-11,14,21,27H,4-5,12-13H2,1-3H3/b22-20+
InChIKeyNBICAVFFLUTCLK-LSDHQDQOSA-N
MW443.93 g/mol
LogP4.97
Rot. Bonds8

About (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione

(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108636181) has the molecular formula C24H26ClNO5 and a molecular weight of 443.93 g/mol. Its IUPAC name is (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
PubChem CID108636181
Molecular FormulaC24H26ClNO5
Molecular Weight443.93 g/mol
Exact Mass443.15
IUPAC Name(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCOc1ccc(C2/C(=C(\O)c3cc(OC)ccc3Cl)C(=O)C(=O)N2CCC)cc1
InChIInChI=1S/C24H26ClNO5/c1-4-12-26-21(15-6-8-16(9-7-15)31-13-5-2)20(23(28)24(26)29)22(27)18-14-17(30-3)10-11-19(18)25/h6-11,14,21,27H,4-5,12-13H2,1-3H3/b22-20+
InChIKeyNBICAVFFLUTCLK-LSDHQDQOSA-N
XLogP4.97
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 54.97
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'}

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Related Compounds

(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634954
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-pentylpyrrolidine-2,3-dione
CID 108643508
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108636148
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108585845
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108643675
(4E)-5-(4-tert-butylphenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108620826
(4Z)-5-(3,4-dichlorophenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108644213
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108703191
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-pentyl-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586331
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580746
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108697424
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586168

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione (CID 108636181) is (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione is CCCOc1ccc(C2/C(=C(\O)c3cc(OC)ccc3Cl)C(=O)C(=O)N2CCC)cc1.
What is the InChIKey of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The InChIKey is NBICAVFFLUTCLK-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H26ClNO5/c1-4-12-26-21(15-6-8-16(9-7-15)31-13-5-2)20(23(28)24(26)29)22(27)18-14-17(30-3)10-11-19(18)25/h6-11,14,21,27H,4-5,12-13H2,1-3H3/b22-20+.
What are the key properties of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione?
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 443.93 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108636181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).