(4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione

C25H20N2O7 — CID 108715760

IUPAC(4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2c2ccc3c(c2)OCO3)ccc1O
InChIInChI=1S/C25H20N2O7/c1-2-32-19-11-15(3-5-17(19)28)22-21(23(29)14-7-9-26-10-8-14)24(30)25(31)27(22)16-4-6-18-20(12-16)34-13-33-18/h3-12,22,28-29H,2,13H2,1H3/b23-21+
InChIKeyFGXULUIEZXKVQR-XTQSDGFTSA-N
MW460.44 g/mol
LogP3.54
Rot. Bonds5

About (4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108715760) has the molecular formula C25H20N2O7 and a molecular weight of 460.44 g/mol. Its IUPAC name is (4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
PubChem CID108715760
Molecular FormulaC25H20N2O7
Molecular Weight460.44 g/mol
Exact Mass460.13
IUPAC Name(4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2c2ccc3c(c2)OCO3)ccc1O
InChIInChI=1S/C25H20N2O7/c1-2-32-19-11-15(3-5-17(19)28)22-21(23(29)14-7-9-26-10-8-14)24(30)25(31)27(22)16-4-6-18-20(12-16)34-13-33-18/h3-12,22,28-29H,2,13H2,1H3/b23-21+
InChIKeyFGXULUIEZXKVQR-XTQSDGFTSA-N
XLogP3.54
TPSA118.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 53.54
H-Bond Donors ≤ 52
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

(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108715739
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108715746
(4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108715759
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108715867
(4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108715805
(4Z)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
CID 108715724
(4E)-1-(1,3-benzodioxol-5-yl)-5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 108717674
(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593188
(4E)-1-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108674709
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108703979
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598305
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593151

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione (CID 108715760) is (4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2c2ccc3c(c2)OCO3)ccc1O.
What is the InChIKey of (4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is FGXULUIEZXKVQR-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H20N2O7/c1-2-32-19-11-15(3-5-17(19)28)22-21(23(29)14-7-9-26-10-8-14)24(30)25(31)27(22)16-4-6-18-20(12-16)34-13-33-18/h3-12,22,28-29H,2,13H2,1H3/b23-21+.
What are the key properties of (4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?
(4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 460.44 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108715760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).