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

C26H20ClNO7 — CID 108598261

IUPAC(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc4c(c3)OCO4)C2c2ccccc2)c(OC)cc1Cl
InChIInChI=1S/C26H20ClNO7/c1-32-19-12-17(27)20(33-2)11-16(19)24(29)22-23(14-6-4-3-5-7-14)28(26(31)25(22)30)15-8-9-18-21(10-15)35-13-34-18/h3-12,23,29H,13H2,1-2H3/b24-22+
InChIKeyZGHGMGHTZLROBM-ZNTNEXAZSA-N
MW493.90 g/mol
LogP4.71
Rot. Bonds5

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

(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108598261) has the molecular formula C26H20ClNO7 and a molecular weight of 493.90 g/mol. Its IUPAC name is (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID108598261
Molecular FormulaC26H20ClNO7
Molecular Weight493.90 g/mol
Exact Mass493.09
IUPAC Name(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc4c(c3)OCO4)C2c2ccccc2)c(OC)cc1Cl
InChIInChI=1S/C26H20ClNO7/c1-32-19-12-17(27)20(33-2)11-16(19)24(29)22-23(14-6-4-3-5-7-14)28(26(31)25(22)30)15-8-9-18-21(10-15)35-13-34-18/h3-12,23,29H,13H2,1-2H3/b24-22+
InChIKeyZGHGMGHTZLROBM-ZNTNEXAZSA-N
XLogP4.71
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.90
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584043
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587256
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638003
(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598260
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593151
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108616703
(4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108606967
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108642395
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598284
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584040
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108677559
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679845

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (CID 108598261) is (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is COc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc4c(c3)OCO4)C2c2ccccc2)c(OC)cc1Cl.
What is the InChIKey of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is ZGHGMGHTZLROBM-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H20ClNO7/c1-32-19-12-17(27)20(33-2)11-16(19)24(29)22-23(14-6-4-3-5-7-14)28(26(31)25(22)30)15-8-9-18-21(10-15)35-13-34-18/h3-12,23,29H,13H2,1-2H3/b24-22+.
What are the key properties of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 493.90 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108598261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).