(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione

C23H24ClNO6 — CID 108664043

IUPAC(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)c(OCC)c2)C1c1ccc(OC)c(O)c1
InChIInChI=1S/C23H24ClNO6/c1-4-10-25-20(13-7-9-17(30-3)16(26)11-13)19(22(28)23(25)29)21(27)14-6-8-15(24)18(12-14)31-5-2/h6-9,11-12,20,26-27H,4-5,10H2,1-3H3/b21-19-
InChIKeyRWQWUYRLZCLCJK-VZCXRCSSSA-N
MW445.90 g/mol
LogP4.28
Rot. Bonds7

About (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione

(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108664043) has the molecular formula C23H24ClNO6 and a molecular weight of 445.90 g/mol. Its IUPAC name is (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
PubChem CID108664043
Molecular FormulaC23H24ClNO6
Molecular Weight445.90 g/mol
Exact Mass445.13
IUPAC Name(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)c(OCC)c2)C1c1ccc(OC)c(O)c1
InChIInChI=1S/C23H24ClNO6/c1-4-10-25-20(13-7-9-17(30-3)16(26)11-13)19(22(28)23(25)29)21(27)14-6-8-15(24)18(12-14)31-5-2/h6-9,11-12,20,26-27H,4-5,10H2,1-3H3/b21-19-
InChIKeyRWQWUYRLZCLCJK-VZCXRCSSSA-N
XLogP4.28
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108637252
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-propylpyrrolidine-2,3-dione
CID 108644218
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108602477
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-methoxy-3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108693658
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-[4-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
CID 108624773
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612060
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108697363
[5-[(3Z)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate
CID 108696841
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621341
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methoxy-4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108693411
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108664018
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108611808

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione (CID 108664043) is (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)c(OCC)c2)C1c1ccc(OC)c(O)c1.
What is the InChIKey of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The InChIKey is RWQWUYRLZCLCJK-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H24ClNO6/c1-4-10-25-20(13-7-9-17(30-3)16(26)11-13)19(22(28)23(25)29)21(27)14-6-8-15(24)18(12-14)31-5-2/h6-9,11-12,20,26-27H,4-5,10H2,1-3H3/b21-19-.
What are the key properties of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione?
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 445.90 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108664043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).