(4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

C28H25NO8 — CID 108689705

IUPAC(4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C28H25NO8/c1-33-19-6-4-5-17(12-19)25-24(26(30)18-8-10-20(34-2)22(13-18)35-3)27(31)28(32)29(25)14-16-7-9-21-23(11-16)37-15-36-21/h4-13,25,30H,14-15H2,1-3H3/b26-24+
InChIKeyJTDPPABPXROCLI-SHHOIMCASA-N
MW503.51 g/mol
LogP4.06
Rot. Bonds7

About (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108689705) has the molecular formula C28H25NO8 and a molecular weight of 503.51 g/mol. Its IUPAC name is (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108689705
Molecular FormulaC28H25NO8
Molecular Weight503.51 g/mol
Exact Mass503.16
IUPAC Name(4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C28H25NO8/c1-33-19-6-4-5-17(12-19)25-24(26(30)18-8-10-20(34-2)22(13-18)35-3)27(31)28(32)29(25)14-16-7-9-21-23(11-16)37-15-36-21/h4-13,25,30H,14-15H2,1-3H3/b26-24+
InChIKeyJTDPPABPXROCLI-SHHOIMCASA-N
XLogP4.06
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108699804
(4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689763
(4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689701
methyl 4-[[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108698888
(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzodioxol-5-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 98085442
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108699777
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108699750
(4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689397
(5S)-5-(1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 97037728
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6135929
(5R)-1-(1,3-benzodioxol-5-ylmethyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 98085498
(4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689347

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108689705) is (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is JTDPPABPXROCLI-SHHOIMCASA-N. The full InChI is InChI=1S/C28H25NO8/c1-33-19-6-4-5-17(12-19)25-24(26(30)18-8-10-20(34-2)22(13-18)35-3)27(31)28(32)29(25)14-16-7-9-21-23(11-16)37-15-36-21/h4-13,25,30H,14-15H2,1-3H3/b26-24+.
What are the key properties of (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 503.51 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108689705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).