(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione

C22H19NO7 — CID 108655998

IUPAC(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)C2c2ccco2)cc1OC
InChIInChI=1S/C22H19NO7/c1-27-15-8-7-13(11-17(15)28-2)20(24)18-19(16-6-4-10-30-16)23(22(26)21(18)25)12-14-5-3-9-29-14/h3-11,19,24H,12H2,1-2H3/b20-18-
InChIKeyZHYQWWBLYJMOHC-ZZEZOPTASA-N
MW409.39 g/mol
LogP3.51
Rot. Bonds6

About (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione

(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108655998) has the molecular formula C22H19NO7 and a molecular weight of 409.39 g/mol. Its IUPAC name is (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108655998
Molecular FormulaC22H19NO7
Molecular Weight409.39 g/mol
Exact Mass409.12
IUPAC Name(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)C2c2ccco2)cc1OC
InChIInChI=1S/C22H19NO7/c1-27-15-8-7-13(11-17(15)28-2)20(24)18-19(16-6-4-10-30-16)23(22(26)21(18)25)12-14-5-3-9-29-14/h3-11,19,24H,12H2,1-2H3/b20-18-
InChIKeyZHYQWWBLYJMOHC-ZZEZOPTASA-N
XLogP3.51
TPSA102.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.51
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

(4Z)-5-(furan-2-yl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108656005
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627214
methyl 4-[(2R)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 27305863
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108656408
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630760
(4Z)-5-(3,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6494183
4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 75095289
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108655994
(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639908
(5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 7164360
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 108639859
5-(3,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 4103859

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (CID 108655998) is (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)C2c2ccco2)cc1OC.
What is the InChIKey of (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is ZHYQWWBLYJMOHC-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H19NO7/c1-27-15-8-7-13(11-17(15)28-2)20(24)18-19(16-6-4-10-30-16)23(22(26)21(18)25)12-14-5-3-9-29-14/h3-11,19,24H,12H2,1-2H3/b20-18-.
What are the key properties of (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 409.39 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108655998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).