(4Z)-1-butyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione

C23H23Cl2NO4 — CID 108635663

IUPAC(4Z)-1-butyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)c(Cl)c2)C1c1ccc(OCC)cc1
InChIInChI=1S/C23H23Cl2NO4/c1-3-5-12-26-20(14-6-9-16(10-7-14)30-4-2)19(22(28)23(26)29)21(27)15-8-11-17(24)18(25)13-15/h6-11,13,20,27H,3-5,12H2,1-2H3/b21-19-
InChIKeyDTHNTLKJVDEYPE-VZCXRCSSSA-N
MW448.35 g/mol
LogP5.61
Rot. Bonds7

About (4Z)-1-butyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-butyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108635663) has the molecular formula C23H23Cl2NO4 and a molecular weight of 448.35 g/mol. Its IUPAC name is (4Z)-1-butyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-butyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108635663
Molecular FormulaC23H23Cl2NO4
Molecular Weight448.35 g/mol
Exact Mass447.10
IUPAC Name(4Z)-1-butyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)c(Cl)c2)C1c1ccc(OCC)cc1
InChIInChI=1S/C23H23Cl2NO4/c1-3-5-12-26-20(14-6-9-16(10-7-14)30-4-2)19(22(28)23(26)29)21(27)15-8-11-17(24)18(25)13-15/h6-11,13,20,27H,3-5,12H2,1-2H3/b21-19-
InChIKeyDTHNTLKJVDEYPE-VZCXRCSSSA-N
XLogP5.61
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.35
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108635662
(4Z)-1-butyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640476
(4Z)-1-butyl-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108635660
(4Z)-1-butyl-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108637185
(4Z)-1-butyl-5-(4-chlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108641459
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108635852
(5R)-5-(3,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 40928344
(4Z)-1-butyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108635685
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 18811536
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 3303255
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108635752
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108595258

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-butyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-butyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione (CID 108635663) is (4Z)-1-butyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-butyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-butyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)c(Cl)c2)C1c1ccc(OCC)cc1.
What is the InChIKey of (4Z)-1-butyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is DTHNTLKJVDEYPE-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H23Cl2NO4/c1-3-5-12-26-20(14-6-9-16(10-7-14)30-4-2)19(22(28)23(26)29)21(27)15-8-11-17(24)18(25)13-15/h6-11,13,20,27H,3-5,12H2,1-2H3/b21-19-.
What are the key properties of (4Z)-1-butyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-1-butyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 448.35 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-butyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108635663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).