(4E)-1-(3,5-dichlorophenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione

C26H21Cl2NO5 — CID 108684929

IUPAC(4E)-1-(3,5-dichlorophenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(Cl)cc(Cl)c3)C2c2ccccc2C)c(OC)c1
InChIInChI=1S/C26H21Cl2NO5/c1-14-6-4-5-7-19(14)23-22(24(30)20-9-8-18(33-2)13-21(20)34-3)25(31)26(32)29(23)17-11-15(27)10-16(28)12-17/h4-13,23,30H,1-3H3/b24-22+
InChIKeyWPZVRTZFDOKRTN-ZNTNEXAZSA-N
MW498.36 g/mol
LogP5.95
Rot. Bonds5

About (4E)-1-(3,5-dichlorophenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione

(4E)-1-(3,5-dichlorophenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108684929) has the molecular formula C26H21Cl2NO5 and a molecular weight of 498.36 g/mol. Its IUPAC name is (4E)-1-(3,5-dichlorophenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3,5-dichlorophenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108684929
Molecular FormulaC26H21Cl2NO5
Molecular Weight498.36 g/mol
Exact Mass497.08
IUPAC Name(4E)-1-(3,5-dichlorophenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(Cl)cc(Cl)c3)C2c2ccccc2C)c(OC)c1
InChIInChI=1S/C26H21Cl2NO5/c1-14-6-4-5-7-19(14)23-22(24(30)20-9-8-18(33-2)13-21(20)34-3)25(31)26(32)29(23)17-11-15(27)10-16(28)12-17/h4-13,23,30H,1-3H3/b24-22+
InChIKeyWPZVRTZFDOKRTN-ZNTNEXAZSA-N
XLogP5.95
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.36
LogP ≤ 55.95
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-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651230
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dichlorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684922
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606074
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606529
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 108638867
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606094
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dichlorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684933
(4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651211
(4Z)-1-(4-chlorophenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584395
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578612
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606613
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108644721

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3,5-dichlorophenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3,5-dichlorophenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108684929) is (4E)-1-(3,5-dichlorophenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3,5-dichlorophenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3,5-dichlorophenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(Cl)cc(Cl)c3)C2c2ccccc2C)c(OC)c1.
What is the InChIKey of (4E)-1-(3,5-dichlorophenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is WPZVRTZFDOKRTN-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H21Cl2NO5/c1-14-6-4-5-7-19(14)23-22(24(30)20-9-8-18(33-2)13-21(20)34-3)25(31)26(32)29(23)17-11-15(27)10-16(28)12-17/h4-13,23,30H,1-3H3/b24-22+.
What are the key properties of (4E)-1-(3,5-dichlorophenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
(4E)-1-(3,5-dichlorophenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 498.36 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3,5-dichlorophenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108684929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).