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

C26H23NO7 — CID 108607824

IUPAC(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCC(C)Oc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)OCCO4)C2c2ccco2)cc1
InChIInChI=1S/C26H23NO7/c1-15(2)34-18-8-6-17(7-9-18)27-23(20-4-3-11-31-20)22(25(29)26(27)30)24(28)16-5-10-19-21(14-16)33-13-12-32-19/h3-11,14-15,23,28H,12-13H2,1-2H3/b24-22-
InChIKeyXATLDLUXGAJDHJ-GYHWCHFESA-N
MW461.47 g/mol
LogP4.46
Rot. Bonds5

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

(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108607824) has the molecular formula C26H23NO7 and a molecular weight of 461.47 g/mol. Its IUPAC name is (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
PubChem CID108607824
Molecular FormulaC26H23NO7
Molecular Weight461.47 g/mol
Exact Mass461.15
IUPAC Name(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCC(C)Oc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)OCCO4)C2c2ccco2)cc1
InChIInChI=1S/C26H23NO7/c1-15(2)34-18-8-6-17(7-9-18)27-23(20-4-3-11-31-20)22(25(29)26(27)30)24(28)16-5-10-19-21(14-16)33-13-12-32-19/h3-11,14-15,23,28H,12-13H2,1-2H3/b24-22-
InChIKeyXATLDLUXGAJDHJ-GYHWCHFESA-N
XLogP4.46
TPSA98.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 54.46
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-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3,5-dimethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108606781
(4Z)-1-(4-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654686
(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108607871
(4Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108607008
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108653730
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108607861
(4Z)-1-(3,4-difluorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108653469
(4Z)-1-(3,5-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108653684
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108607879
(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108652647
(4Z)-1-(3-chloro-4-methylphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108655162
(4Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108607012

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108607824) is (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is CC(C)Oc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)OCCO4)C2c2ccco2)cc1.
What is the InChIKey of (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is XATLDLUXGAJDHJ-GYHWCHFESA-N. The full InChI is InChI=1S/C26H23NO7/c1-15(2)34-18-8-6-17(7-9-18)27-23(20-4-3-11-31-20)22(25(29)26(27)30)24(28)16-5-10-19-21(14-16)33-13-12-32-19/h3-11,14-15,23,28H,12-13H2,1-2H3/b24-22-.
What are the key properties of (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 461.47 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108607824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).