(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione

C24H16ClNO5 — CID 108598284

IUPAC(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc3c(c2)OCO3)C(c2ccccc2)/C1=C(\O)c1ccc(Cl)cc1
InChIInChI=1S/C24H16ClNO5/c25-16-8-6-15(7-9-16)22(27)20-21(14-4-2-1-3-5-14)26(24(29)23(20)28)17-10-11-18-19(12-17)31-13-30-18/h1-12,21,27H,13H2/b22-20+
InChIKeyFJAIPUCEXZKGFA-LSDHQDQOSA-N
MW433.85 g/mol
LogP4.70
Rot. Bonds3

About (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione

(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108598284) has the molecular formula C24H16ClNO5 and a molecular weight of 433.85 g/mol. Its IUPAC name is (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID108598284
Molecular FormulaC24H16ClNO5
Molecular Weight433.85 g/mol
Exact Mass433.07
IUPAC Name(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc3c(c2)OCO3)C(c2ccccc2)/C1=C(\O)c1ccc(Cl)cc1
InChIInChI=1S/C24H16ClNO5/c25-16-8-6-15(7-9-16)22(27)20-21(14-4-2-1-3-5-14)26(24(29)23(20)28)17-10-11-18-19(12-17)31-13-30-18/h1-12,21,27H,13H2/b22-20+
InChIKeyFJAIPUCEXZKGFA-LSDHQDQOSA-N
XLogP4.70
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.85
LogP ≤ 54.70
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)-1-(1,3-benzodioxol-5-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)pyrrolidine-2,3-dione
CID 108678698
(4E)-1-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108678708
(4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598303
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108601228
(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679792
(5S)-5-(1,3-benzodioxol-5-yl)-1-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6752171
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione
CID 108678979
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584055
(5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 1122921
(5R)-5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1239396
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5-chloro-2-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108598820
(4E)-5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5291422

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (CID 108598284) is (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc3c(c2)OCO3)C(c2ccccc2)/C1=C(\O)c1ccc(Cl)cc1.
What is the InChIKey of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is FJAIPUCEXZKGFA-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H16ClNO5/c25-16-8-6-15(7-9-16)22(27)20-21(14-4-2-1-3-5-14)26(24(29)23(20)28)17-10-11-18-19(12-17)31-13-30-18/h1-12,21,27H,13H2/b22-20+.
What are the key properties of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 433.85 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108598284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).