(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

C25H21NO7 — CID 108609692

IUPAC(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
SMILESCOc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)OCO4)C2c2ccc(C)o2)c1
InChIInChI=1S/C25H21NO7/c1-14-6-8-19(33-14)22-21(23(27)16-7-9-18-20(11-16)32-13-31-18)24(28)25(29)26(22)12-15-4-3-5-17(10-15)30-2/h3-11,22,27H,12-13H2,1-2H3/b23-21-
InChIKeyNTMAABWIMUPCRK-LNVKXUELSA-N
MW447.44 g/mol
LogP3.95
Rot. Bonds5

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

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (PubChem CID 108609692) has the molecular formula C25H21NO7 and a molecular weight of 447.44 g/mol. Its IUPAC name is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
PubChem CID108609692
Molecular FormulaC25H21NO7
Molecular Weight447.44 g/mol
Exact Mass447.13
IUPAC Name(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
SMILESCOc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)OCO4)C2c2ccc(C)o2)c1
InChIInChI=1S/C25H21NO7/c1-14-6-8-19(33-14)22-21(23(27)16-7-9-18-20(11-16)32-13-31-18)24(28)25(29)26(22)12-15-4-3-5-17(10-15)30-2/h3-11,22,27H,12-13H2,1-2H3/b23-21-
InChIKeyNTMAABWIMUPCRK-LNVKXUELSA-N
XLogP3.95
TPSA98.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 53.95
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-(3-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108657582
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590337
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609684
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609702
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609637
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6221147
(4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689705
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609581
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609718
(4Z)-4-[hydroxy(phenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609555
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609592
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108659576

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (CID 108609692) is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is COc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)OCO4)C2c2ccc(C)o2)c1.
What is the InChIKey of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The InChIKey is NTMAABWIMUPCRK-LNVKXUELSA-N. The full InChI is InChI=1S/C25H21NO7/c1-14-6-8-19(33-14)22-21(23(27)16-7-9-18-20(11-16)32-13-31-18)24(28)25(29)26(22)12-15-4-3-5-17(10-15)30-2/h3-11,22,27H,12-13H2,1-2H3/b23-21-.
What are the key properties of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione has a molecular weight of 447.44 g/mol, XLogP of 3.95, 5 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]-1-[(3-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108609692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).