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

C24H17Cl2NO3 — CID 108682307

IUPAC(4E)-1-(3,4-dichlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1cccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C24H17Cl2NO3/c1-14-6-5-9-16(12-14)21-20(22(28)15-7-3-2-4-8-15)23(29)24(30)27(21)17-10-11-18(25)19(26)13-17/h2-13,21,28H,1H3/b22-20+
InChIKeyGFXVCNVTEDOKFM-LSDHQDQOSA-N
MW438.31 g/mol
LogP5.93
Rot. Bonds3

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

(4E)-1-(3,4-dichlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108682307) has the molecular formula C24H17Cl2NO3 and a molecular weight of 438.31 g/mol. Its IUPAC name is (4E)-1-(3,4-dichlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3,4-dichlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108682307
Molecular FormulaC24H17Cl2NO3
Molecular Weight438.31 g/mol
Exact Mass437.06
IUPAC Name(4E)-1-(3,4-dichlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1cccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C24H17Cl2NO3/c1-14-6-5-9-16(12-14)21-20(22(28)15-7-3-2-4-8-15)23(29)24(30)27(21)17-10-11-18(25)19(26)13-17/h2-13,21,28H,1H3/b22-20+
InChIKeyGFXVCNVTEDOKFM-LSDHQDQOSA-N
XLogP5.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.31
LogP ≤ 55.93
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-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108682344
(4E)-1-(3,4-dichlorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108682336
(5R)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 1357786
(4E,5S)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98322948
(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
(4E,5S)-5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 98334501
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639134
(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108680195
(4E)-1-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108681736
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(4-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108714374

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3,4-dichlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3,4-dichlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108682307) is (4E)-1-(3,4-dichlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3,4-dichlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3,4-dichlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is Cc1cccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of (4E)-1-(3,4-dichlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is GFXVCNVTEDOKFM-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H17Cl2NO3/c1-14-6-5-9-16(12-14)21-20(22(28)15-7-3-2-4-8-15)23(29)24(30)27(21)17-10-11-18(25)19(26)13-17/h2-13,21,28H,1H3/b22-20+.
What are the key properties of (4E)-1-(3,4-dichlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
(4E)-1-(3,4-dichlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 438.31 g/mol, XLogP of 5.93, 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-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108682307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).