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

C21H15NO7 — CID 108656027

IUPAC(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccco2)C(c2ccco2)/C1=C(/O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H15NO7/c23-19(12-5-6-14-16(9-12)29-11-28-14)17-18(15-4-2-8-27-15)22(21(25)20(17)24)10-13-3-1-7-26-13/h1-9,18,23H,10-11H2/b19-17-
InChIKeyRZHXOCUWSXJUIA-ZPHPHTNESA-N
MW393.35 g/mol
LogP3.22
Rot. Bonds4

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

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108656027) has the molecular formula C21H15NO7 and a molecular weight of 393.35 g/mol. Its IUPAC name is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108656027
Molecular FormulaC21H15NO7
Molecular Weight393.35 g/mol
Exact Mass393.08
IUPAC Name(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccco2)C(c2ccco2)/C1=C(/O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H15NO7/c23-19(12-5-6-14-16(9-12)29-11-28-14)17-18(15-4-2-8-27-15)22(21(25)20(17)24)10-13-3-1-7-26-13/h1-9,18,23H,10-11H2/b19-17-
InChIKeyRZHXOCUWSXJUIA-ZPHPHTNESA-N
XLogP3.22
TPSA102.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 53.22
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]-1-(furan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627247
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108597440
(4Z)-5-(furan-2-yl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione
CID 108656012
(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 1287429
(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 40841222
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108702952
(4Z)-1-(1,3-benzodioxol-5-ylmethyl)-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 108608454
(4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 5456243
(5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 7164360
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108655998
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6081482
(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 41065569

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (CID 108656027) is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2ccco2)C(c2ccco2)/C1=C(/O)c1ccc2c(c1)OCO2.
What is the InChIKey of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is RZHXOCUWSXJUIA-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H15NO7/c23-19(12-5-6-14-16(9-12)29-11-28-14)17-18(15-4-2-8-27-15)22(21(25)20(17)24)10-13-3-1-7-26-13/h1-9,18,23H,10-11H2/b19-17-.
What are the key properties of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 393.35 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108656027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).