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

C22H16N2O6 — CID 108608454

IUPAC(4Z)-1-(1,3-benzodioxol-5-ylmethyl)-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccc3c(c2)OCO3)C(c2ccco2)/C1=C(/O)c1ccncc1
InChIInChI=1S/C22H16N2O6/c25-20(14-5-7-23-8-6-14)18-19(16-2-1-9-28-16)24(22(27)21(18)26)11-13-3-4-15-17(10-13)30-12-29-15/h1-10,19,25H,11-12H2/b20-18-
InChIKeyKADQXVDKPOZAFY-ZZEZOPTASA-N
MW404.38 g/mol
LogP3.03
Rot. Bonds4

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

(4Z)-1-(1,3-benzodioxol-5-ylmethyl)-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108608454) has the molecular formula C22H16N2O6 and a molecular weight of 404.38 g/mol. Its IUPAC name is (4Z)-1-(1,3-benzodioxol-5-ylmethyl)-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(1,3-benzodioxol-5-ylmethyl)-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
PubChem CID108608454
Molecular FormulaC22H16N2O6
Molecular Weight404.38 g/mol
Exact Mass404.10
IUPAC Name(4Z)-1-(1,3-benzodioxol-5-ylmethyl)-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccc3c(c2)OCO3)C(c2ccco2)/C1=C(/O)c1ccncc1
InChIInChI=1S/C22H16N2O6/c25-20(14-5-7-23-8-6-14)18-19(16-2-1-9-28-16)24(22(27)21(18)26)11-13-3-4-15-17(10-13)30-12-29-15/h1-10,19,25H,11-12H2/b20-18-
InChIKeyKADQXVDKPOZAFY-ZZEZOPTASA-N
XLogP3.03
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 53.03
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)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108656027
5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3962887
(4Z)-1-(1,3-benzodioxol-5-ylmethyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108608482
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108656254
(4Z)-1-[(4-ethoxyphenyl)methyl]-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 108608367
(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 40841222
(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 1287429
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108656201
(5R)-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 7522827
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3427187
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627247
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108656178

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(1,3-benzodioxol-5-ylmethyl)-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(1,3-benzodioxol-5-ylmethyl)-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione (CID 108608454) is (4Z)-1-(1,3-benzodioxol-5-ylmethyl)-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(1,3-benzodioxol-5-ylmethyl)-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(1,3-benzodioxol-5-ylmethyl)-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2ccc3c(c2)OCO3)C(c2ccco2)/C1=C(/O)c1ccncc1.
What is the InChIKey of (4Z)-1-(1,3-benzodioxol-5-ylmethyl)-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is KADQXVDKPOZAFY-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H16N2O6/c25-20(14-5-7-23-8-6-14)18-19(16-2-1-9-28-16)24(22(27)21(18)26)11-13-3-4-15-17(10-13)30-12-29-15/h1-10,19,25H,11-12H2/b20-18-.
What are the key properties of (4Z)-1-(1,3-benzodioxol-5-ylmethyl)-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?
(4Z)-1-(1,3-benzodioxol-5-ylmethyl)-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 404.38 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(1,3-benzodioxol-5-ylmethyl)-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108608454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).