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

C26H27NO6 — CID 108596581

IUPAC(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-cyclohexyl-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(C2/C(=C(/O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2C2CCCCC2)c1
InChIInChI=1S/C26H27NO6/c1-2-31-19-10-6-7-16(13-19)23-22(24(28)17-11-12-20-21(14-17)33-15-32-20)25(29)26(30)27(23)18-8-4-3-5-9-18/h6-7,10-14,18,23,28H,2-5,8-9,15H2,1H3/b24-22-
InChIKeyCSVQBMQLVADTKB-GYHWCHFESA-N
MW449.50 g/mol
LogP4.57
Rot. Bonds5

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

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-cyclohexyl-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108596581) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-cyclohexyl-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-cyclohexyl-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108596581
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Name(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-cyclohexyl-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(C2/C(=C(/O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2C2CCCCC2)c1
InChIInChI=1S/C26H27NO6/c1-2-31-19-10-6-7-16(13-19)23-22(24(28)17-11-12-20-21(14-17)33-15-32-20)25(29)26(30)27(23)18-8-4-3-5-9-18/h6-7,10-14,18,23,28H,2-5,8-9,15H2,1H3/b24-22-
InChIKeyCSVQBMQLVADTKB-GYHWCHFESA-N
XLogP4.57
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-cyclopentyl-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108636937
(4Z)-1-cyclohexyl-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108596586
(4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108636942
(4Z)-1-cyclopentyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108636903
(4Z)-1-cyclopentyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614009
(4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108636891
(4Z)-1-cyclohexyl-5-(3-ethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108596537
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-chlorophenyl)-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108676030
(4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108636916
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108636525
(4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108600457
(4E)-1-cyclohexyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108596552

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-cyclohexyl-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-cyclohexyl-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione (CID 108596581) is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-cyclohexyl-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-cyclohexyl-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-cyclohexyl-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione is CCOc1cccc(C2/C(=C(/O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2C2CCCCC2)c1.
What is the InChIKey of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-cyclohexyl-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is CSVQBMQLVADTKB-GYHWCHFESA-N. The full InChI is InChI=1S/C26H27NO6/c1-2-31-19-10-6-7-16(13-19)23-22(24(28)17-11-12-20-21(14-17)33-15-32-20)25(29)26(30)27(23)18-8-4-3-5-9-18/h6-7,10-14,18,23,28H,2-5,8-9,15H2,1H3/b24-22-.
What are the key properties of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-cyclohexyl-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-cyclohexyl-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 449.50 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-cyclohexyl-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108596581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).