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

C25H18ClNO5 — CID 108584055

IUPAC(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1cccc(C2/C(=C(\O)c3cccc(Cl)c3)C(=O)C(=O)N2c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C25H18ClNO5/c1-14-4-2-5-15(10-14)22-21(23(28)16-6-3-7-17(26)11-16)24(29)25(30)27(22)18-8-9-19-20(12-18)32-13-31-19/h2-12,22,28H,13H2,1H3/b23-21+
InChIKeyDBTJHBXREGYSKC-XTQSDGFTSA-N
MW447.87 g/mol
LogP5.00
Rot. Bonds3

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

(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108584055) has the molecular formula C25H18ClNO5 and a molecular weight of 447.87 g/mol. Its IUPAC name is (4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108584055
Molecular FormulaC25H18ClNO5
Molecular Weight447.87 g/mol
Exact Mass447.09
IUPAC Name(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1cccc(C2/C(=C(\O)c3cccc(Cl)c3)C(=O)C(=O)N2c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C25H18ClNO5/c1-14-4-2-5-15(10-14)22-21(23(28)16-6-3-7-17(26)11-16)24(29)25(30)27(22)18-8-9-19-20(12-18)32-13-31-19/h2-12,22,28H,13H2,1H3/b23-21+
InChIKeyDBTJHBXREGYSKC-XTQSDGFTSA-N
XLogP5.00
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.87
LogP ≤ 55.00
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-chlorophenyl)-hydroxymethylidene]-1,5-bis(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618703
(5S)-5-(1,3-benzodioxol-5-yl)-1-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6752171
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584040
(4Z)-1-(1,3-benzodioxol-5-yl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587269
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584043
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598284
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methylphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108618940
(4E)-5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5291422
(5R)-5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1239396
(5S)-5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1239395
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108713581
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chlorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108659054

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108584055) is (4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is Cc1cccc(C2/C(=C(\O)c3cccc(Cl)c3)C(=O)C(=O)N2c2ccc3c(c2)OCO3)c1.
What is the InChIKey of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is DBTJHBXREGYSKC-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H18ClNO5/c1-14-4-2-5-15(10-14)22-21(23(28)16-6-3-7-17(26)11-16)24(29)25(30)27(22)18-8-9-19-20(12-18)32-13-31-19/h2-12,22,28H,13H2,1H3/b23-21+.
What are the key properties of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 447.87 g/mol, XLogP of 5.00, 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-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108584055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).