(4Z)-1-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione

C22H18N2O6 — CID 108607070

IUPAC(4Z)-1-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccncc3)C2c2ccco2)cc1OC
InChIInChI=1S/C22H18N2O6/c1-28-15-6-5-14(12-17(15)29-2)24-19(16-4-3-11-30-16)18(21(26)22(24)27)20(25)13-7-9-23-10-8-13/h3-12,19,25H,1-2H3/b20-18-
InChIKeyRJOKQXCIHSDFSC-ZZEZOPTASA-N
MW406.39 g/mol
LogP3.32
Rot. Bonds5

About (4Z)-1-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108607070) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is (4Z)-1-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
PubChem CID108607070
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name(4Z)-1-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccncc3)C2c2ccco2)cc1OC
InChIInChI=1S/C22H18N2O6/c1-28-15-6-5-14(12-17(15)29-2)24-19(16-4-3-11-30-16)18(21(26)22(24)27)20(25)13-7-9-23-10-8-13/h3-12,19,25H,1-2H3/b20-18-
InChIKeyRJOKQXCIHSDFSC-ZZEZOPTASA-N
XLogP3.32
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.32
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)-1-(3-chloro-4-methoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108607163
(4Z)-1-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108607039
(4Z)-1-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108607099
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654321
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione
CID 108654620
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108654234
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108606850
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108653751
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione
CID 108654593
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654258
(4Z)-1-(2,4-difluorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655658
(4Z)-1-(3,5-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108606813

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione (CID 108607070) is (4Z)-1-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccncc3)C2c2ccco2)cc1OC.
What is the InChIKey of (4Z)-1-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is RJOKQXCIHSDFSC-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H18N2O6/c1-28-15-6-5-14(12-17(15)29-2)24-19(16-4-3-11-30-16)18(21(26)22(24)27)20(25)13-7-9-23-10-8-13/h3-12,19,25H,1-2H3/b20-18-.
What are the key properties of (4Z)-1-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?
(4Z)-1-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 406.39 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108607070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).