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

C24H25Cl2NO4 — CID 108644201

IUPAC(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2cccc(OCC(C)C)c2)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H25Cl2NO4/c1-4-10-27-21(15-8-9-18(25)19(26)12-15)20(23(29)24(27)30)22(28)16-6-5-7-17(11-16)31-13-14(2)3/h5-9,11-12,14,21,28H,4,10,13H2,1-3H3/b22-20-
InChIKeyYVXPILFKSRELIL-XDOYNYLZSA-N
MW462.37 g/mol
LogP5.86
Rot. Bonds7

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

(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione (PubChem CID 108644201) has the molecular formula C24H25Cl2NO4 and a molecular weight of 462.37 g/mol. Its IUPAC name is (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione
PubChem CID108644201
Molecular FormulaC24H25Cl2NO4
Molecular Weight462.37 g/mol
Exact Mass461.12
IUPAC Name(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2cccc(OCC(C)C)c2)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H25Cl2NO4/c1-4-10-27-21(15-8-9-18(25)19(26)12-15)20(23(29)24(27)30)22(28)16-6-5-7-17(11-16)31-13-14(2)3/h5-9,11-12,14,21,28H,4,10,13H2,1-3H3/b22-20-
InChIKeyYVXPILFKSRELIL-XDOYNYLZSA-N
XLogP5.86
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.37
LogP ≤ 55.86
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-[(3-ethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108644200
(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108644202
(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione
CID 108636316
(4Z)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108649743
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-[4-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
CID 108624773
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
CID 108636989
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]-1-propylpyrrolidine-2,3-dione
CID 108664906
1-benzyl-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3397829
(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(5-methylfuran-2-yl)-1-propylpyrrolidine-2,3-dione
CID 108660586
5-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 3480299
(4Z)-1-butyl-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664623
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664456

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione (CID 108644201) is (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(\O)c2cccc(OCC(C)C)c2)C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione?
The InChIKey is YVXPILFKSRELIL-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H25Cl2NO4/c1-4-10-27-21(15-8-9-18(25)19(26)12-15)20(23(29)24(27)30)22(28)16-6-5-7-17(11-16)31-13-14(2)3/h5-9,11-12,14,21,28H,4,10,13H2,1-3H3/b22-20-.
What are the key properties of (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione?
(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione has a molecular weight of 462.37 g/mol, XLogP of 5.86, 7 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-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108644201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).