(4E)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

C28H27NO7 — CID 108698086

IUPAC(4E)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(OC)c(OC)c3)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H27NO7/c1-33-20-10-6-18(7-11-20)25-24(26(30)19-8-12-21(34-2)13-9-19)27(31)28(32)29(25)16-17-5-14-22(35-3)23(15-17)36-4/h5-15,25,30H,16H2,1-4H3/b26-24+
InChIKeyZSYQGWQUMQULQJ-SHHOIMCASA-N
MW489.52 g/mol
LogP4.34
Rot. Bonds8

About (4E)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108698086) has the molecular formula C28H27NO7 and a molecular weight of 489.52 g/mol. Its IUPAC name is (4E)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108698086
Molecular FormulaC28H27NO7
Molecular Weight489.52 g/mol
Exact Mass489.18
IUPAC Name(4E)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(OC)c(OC)c3)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H27NO7/c1-33-20-10-6-18(7-11-20)25-24(26(30)19-8-12-21(34-2)13-9-19)27(31)28(32)29(25)16-17-5-14-22(35-3)23(15-17)36-4/h5-15,25,30H,16H2,1-4H3/b26-24+
InChIKeyZSYQGWQUMQULQJ-SHHOIMCASA-N
XLogP4.34
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 54.34
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)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698090
(4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698062
(4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698036
(4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698057
(5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 1496419
(4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6003525
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698063
(4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108719225
(4Z)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108701301
(4Z)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108701327
(4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6142618
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698051

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108698086) is (4E)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(OC)c(OC)c3)C2c2ccc(OC)cc2)cc1.
What is the InChIKey of (4E)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is ZSYQGWQUMQULQJ-SHHOIMCASA-N. The full InChI is InChI=1S/C28H27NO7/c1-33-20-10-6-18(7-11-20)25-24(26(30)19-8-12-21(34-2)13-9-19)27(31)28(32)29(25)16-17-5-14-22(35-3)23(15-17)36-4/h5-15,25,30H,16H2,1-4H3/b26-24+.
What are the key properties of (4E)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 489.52 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108698086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).