(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione

C27H30N2O6 — CID 110277595

IUPAC(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2CCN2CCCCC2)cc1
InChIInChI=1S/C27H30N2O6/c1-2-33-20-9-6-18(7-10-20)24-23(25(30)19-8-11-21-22(16-19)35-17-34-21)26(31)27(32)29(24)15-14-28-12-4-3-5-13-28/h6-11,16,24,30H,2-5,12-15,17H2,1H3/b25-23+
InChIKeyHKOYWXZTXPTEOZ-WJTDDFOZSA-N
MW478.55 g/mol
LogP3.72
Rot. Bonds7

About (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione

(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione (PubChem CID 110277595) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione
PubChem CID110277595
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2CCN2CCCCC2)cc1
InChIInChI=1S/C27H30N2O6/c1-2-33-20-9-6-18(7-10-20)24-23(25(30)19-8-11-21-22(16-19)35-17-34-21)26(31)27(32)29(24)15-14-28-12-4-3-5-13-28/h6-11,16,24,30H,2-5,12-15,17H2,1H3/b25-23+
InChIKeyHKOYWXZTXPTEOZ-WJTDDFOZSA-N
XLogP3.72
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.72
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

(4E)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277179
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 42953456
(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 28722347
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-propan-2-yloxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277408
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-piperidin-1-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 110277605
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[(4-ethoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108599589
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-chlorophenyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277575
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6132255
4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(diethylamino)ethyl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 4864141
(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 28747338
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6238771
[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-butyl-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663475

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione (CID 110277595) is (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2CCN2CCCCC2)cc1.
What is the InChIKey of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is HKOYWXZTXPTEOZ-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-2-33-20-9-6-18(7-10-20)24-23(25(30)19-8-11-21-22(16-19)35-17-34-21)26(31)27(32)29(24)15-14-28-12-4-3-5-13-28/h6-11,16,24,30H,2-5,12-15,17H2,1H3/b25-23+.
What are the key properties of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione?
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 478.55 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 110277595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).