(4Z)-1-(1,3-benzodioxol-5-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

C25H19NO8 — CID 108609209

IUPAC(4Z)-1-(1,3-benzodioxol-5-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(C2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C25H19NO8/c1-13-2-5-18(34-13)22-21(23(27)14-3-6-16-19(10-14)31-9-8-30-16)24(28)25(29)26(22)15-4-7-17-20(11-15)33-12-32-17/h2-7,10-11,22,27H,8-9,12H2,1H3/b23-21-
InChIKeyBOMSWQSAZXWPMI-LNVKXUELSA-N
MW461.43 g/mol
LogP3.71
Rot. Bonds3

About (4Z)-1-(1,3-benzodioxol-5-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

(4Z)-1-(1,3-benzodioxol-5-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (PubChem CID 108609209) has the molecular formula C25H19NO8 and a molecular weight of 461.43 g/mol. Its IUPAC name is (4Z)-1-(1,3-benzodioxol-5-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(1,3-benzodioxol-5-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
PubChem CID108609209
Molecular FormulaC25H19NO8
Molecular Weight461.43 g/mol
Exact Mass461.11
IUPAC Name(4Z)-1-(1,3-benzodioxol-5-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(C2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C25H19NO8/c1-13-2-5-18(34-13)22-21(23(27)14-3-6-16-19(10-14)31-9-8-30-16)24(28)25(29)26(22)15-4-7-17-20(11-15)33-12-32-17/h2-7,10-11,22,27H,8-9,12H2,1H3/b23-21-
InChIKeyBOMSWQSAZXWPMI-LNVKXUELSA-N
XLogP3.71
TPSA107.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(3-chlorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108659054
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-fluorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108657923
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108657582
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108659576
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658445
(4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609236
(4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609201
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[4-(dimethylamino)phenyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609096
(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 41032818
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658079
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666390
(4Z)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609326

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(1,3-benzodioxol-5-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(1,3-benzodioxol-5-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (CID 108609209) is (4Z)-1-(1,3-benzodioxol-5-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(1,3-benzodioxol-5-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(1,3-benzodioxol-5-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is Cc1ccc(C2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2ccc3c(c2)OCO3)o1.
What is the InChIKey of (4Z)-1-(1,3-benzodioxol-5-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The InChIKey is BOMSWQSAZXWPMI-LNVKXUELSA-N. The full InChI is InChI=1S/C25H19NO8/c1-13-2-5-18(34-13)22-21(23(27)14-3-6-16-19(10-14)31-9-8-30-16)24(28)25(29)26(22)15-4-7-17-20(11-15)33-12-32-17/h2-7,10-11,22,27H,8-9,12H2,1H3/b23-21-.
What are the key properties of (4Z)-1-(1,3-benzodioxol-5-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
(4Z)-1-(1,3-benzodioxol-5-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione has a molecular weight of 461.43 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(1,3-benzodioxol-5-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108609209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).