(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione

C22H21Cl2NO5 — CID 108640587

IUPAC(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)c(OC)c(Cl)c2OC)C1c1ccccc1
InChIInChI=1S/C22H21Cl2NO5/c1-4-10-25-17(12-8-6-5-7-9-12)15(19(27)22(25)28)18(26)13-11-14(23)21(30-3)16(24)20(13)29-2/h5-9,11,17,26H,4,10H2,1-3H3/b18-15+
InChIKeyLRKJZOQLZPMFCX-OBGWFSINSA-N
MW450.32 g/mol
LogP4.84
Rot. Bonds6

About (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione

(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione (PubChem CID 108640587) has the molecular formula C22H21Cl2NO5 and a molecular weight of 450.32 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione
PubChem CID108640587
Molecular FormulaC22H21Cl2NO5
Molecular Weight450.32 g/mol
Exact Mass449.08
IUPAC Name(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)c(OC)c(Cl)c2OC)C1c1ccccc1
InChIInChI=1S/C22H21Cl2NO5/c1-4-10-25-17(12-8-6-5-7-9-12)15(19(27)22(25)28)18(26)13-11-14(23)21(30-3)16(24)20(13)29-2/h5-9,11,17,26H,4,10H2,1-3H3/b18-15+
InChIKeyLRKJZOQLZPMFCX-OBGWFSINSA-N
XLogP4.84
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.32
LogP ≤ 54.84
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-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 108637800
[4-[(3E)-3-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
CID 108663582
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108615270
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108585845
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 108639921
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-pentyl-5-phenylpyrrolidine-2,3-dione
CID 108640680
(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-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586791
(4E)-1-butyl-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione
CID 108664852
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-propylpyrrolidine-2,3-dione
CID 108643387
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-pentyl-5-phenylpyrrolidine-2,3-dione
CID 108640618
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-propylpyrrolidine-2,3-dione
CID 108644206

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione (CID 108640587) is (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)c(OC)c(Cl)c2OC)C1c1ccccc1.
What is the InChIKey of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione?
The InChIKey is LRKJZOQLZPMFCX-OBGWFSINSA-N. The full InChI is InChI=1S/C22H21Cl2NO5/c1-4-10-25-17(12-8-6-5-7-9-12)15(19(27)22(25)28)18(26)13-11-14(23)21(30-3)16(24)20(13)29-2/h5-9,11,17,26H,4,10H2,1-3H3/b18-15+.
What are the key properties of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione?
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione has a molecular weight of 450.32 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108640587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).