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

C24H15Cl4NO3 — CID 108682344

IUPAC(4E)-1-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1cccc(C2/C(=C(\O)c3ccc(Cl)c(Cl)c3)C(=O)C(=O)N2c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C24H15Cl4NO3/c1-12-3-2-4-13(9-12)21-20(22(30)14-5-7-16(25)18(27)10-14)23(31)24(32)29(21)15-6-8-17(26)19(28)11-15/h2-11,21,30H,1H3/b22-20+
InChIKeySTWOLWRVTXTEKF-LSDHQDQOSA-N
MW507.20 g/mol
LogP7.23
Rot. Bonds3

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

(4E)-1-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108682344) has the molecular formula C24H15Cl4NO3 and a molecular weight of 507.20 g/mol. Its IUPAC name is (4E)-1-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108682344
Molecular FormulaC24H15Cl4NO3
Molecular Weight507.20 g/mol
Exact Mass504.98
IUPAC Name(4E)-1-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1cccc(C2/C(=C(\O)c3ccc(Cl)c(Cl)c3)C(=O)C(=O)N2c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C24H15Cl4NO3/c1-12-3-2-4-13(9-12)21-20(22(30)14-5-7-16(25)18(27)10-14)23(31)24(32)29(21)15-6-8-17(26)19(28)11-15/h2-11,21,30H,1H3/b22-20+
InChIKeySTWOLWRVTXTEKF-LSDHQDQOSA-N
XLogP7.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.20
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-1-(3,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108682340
(4E)-1-(3,4-dichlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108682307
(4E)-1-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108681736
(4E)-1-(3,4-dichlorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108682336
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639134
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108616553
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108642247
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584675
(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108680195
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1,5-bis(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618703
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108682321
(4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108680157

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108682344) is (4E)-1-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is Cc1cccc(C2/C(=C(\O)c3ccc(Cl)c(Cl)c3)C(=O)C(=O)N2c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of (4E)-1-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is STWOLWRVTXTEKF-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H15Cl4NO3/c1-12-3-2-4-13(9-12)21-20(22(30)14-5-7-16(25)18(27)10-14)23(31)24(32)29(21)15-6-8-17(26)19(28)11-15/h2-11,21,30H,1H3/b22-20+.
What are the key properties of (4E)-1-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
(4E)-1-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 507.20 g/mol, XLogP of 7.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108682344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).