(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione

C23H23Cl2NO4 — CID 108644202

IUPAC(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2cccc(OC(C)C)c2)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H23Cl2NO4/c1-4-10-26-20(14-8-9-17(24)18(25)12-14)19(22(28)23(26)29)21(27)15-6-5-7-16(11-15)30-13(2)3/h5-9,11-13,20,27H,4,10H2,1-3H3/b21-19-
InChIKeyJIJFFSTXRMYNRJ-VZCXRCSSSA-N
MW448.35 g/mol
LogP5.61
Rot. Bonds6

About (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione

(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione (PubChem CID 108644202) has the molecular formula C23H23Cl2NO4 and a molecular weight of 448.35 g/mol. Its IUPAC name is (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
PubChem CID108644202
Molecular FormulaC23H23Cl2NO4
Molecular Weight448.35 g/mol
Exact Mass447.10
IUPAC Name(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2cccc(OC(C)C)c2)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H23Cl2NO4/c1-4-10-26-20(14-8-9-17(24)18(25)12-14)19(22(28)23(26)29)21(27)15-6-5-7-16(11-15)30-13(2)3/h5-9,11-13,20,27H,4,10H2,1-3H3/b21-19-
InChIKeyJIJFFSTXRMYNRJ-VZCXRCSSSA-N
XLogP5.61
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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)-5-(3,4-dichlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione
CID 108644201
(4Z)-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108644200
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108612814
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621644
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-[3-(3-hydroxypropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
CID 108664963
(4Z)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108600602
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621640
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621341
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-propylpyrrolidine-2,3-dione
CID 108660587
5-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3364444
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-propylpyrrolidine-2,3-dione
CID 108644218
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]-1-propylpyrrolidine-2,3-dione
CID 108664906

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione (CID 108644202) is (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(\O)c2cccc(OC(C)C)c2)C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione?
The InChIKey is JIJFFSTXRMYNRJ-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H23Cl2NO4/c1-4-10-26-20(14-8-9-17(24)18(25)12-14)19(22(28)23(26)29)21(27)15-6-5-7-16(11-15)30-13(2)3/h5-9,11-13,20,27H,4,10H2,1-3H3/b21-19-.
What are the key properties of (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione?
(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione has a molecular weight of 448.35 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108644202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).