(4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione

C28H34N2O6 — CID 110277300

IUPAC(4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN2CCCC2)cc1OCC
InChIInChI=1S/C28H34N2O6/c1-4-35-22-13-10-20(18-23(22)36-5-2)25-24(26(31)19-8-11-21(34-3)12-9-19)27(32)28(33)30(25)17-16-29-14-6-7-15-29/h8-13,18,25,31H,4-7,14-17H2,1-3H3/b26-24+
InChIKeyYZWCPGSNMSHZPS-SHHOIMCASA-N
MW494.59 g/mol
LogP4.01
Rot. Bonds10

About (4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione

(4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione (PubChem CID 110277300) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is (4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
PubChem CID110277300
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Name(4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN2CCCC2)cc1OCC
InChIInChI=1S/C28H34N2O6/c1-4-35-22-13-10-20(18-23(22)36-5-2)25-24(26(31)19-8-11-21(34-3)12-9-19)27(32)28(33)30(25)17-16-29-14-6-7-15-29/h8-13,18,25,31H,4-7,14-17H2,1-3H3/b26-24+
InChIKeyYZWCPGSNMSHZPS-SHHOIMCASA-N
XLogP4.01
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.01
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,5S)-5-(3,4-diethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98378489
5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 5187723
(5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28800511
(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277183
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277216
(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28560216
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277259
5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 4204461
(4E)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277299
(4Z)-1-[3-(dimethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6053091
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277179
(4E,5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5437279

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione (CID 110277300) is (4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN2CCCC2)cc1OCC.
What is the InChIKey of (4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is YZWCPGSNMSHZPS-SHHOIMCASA-N. The full InChI is InChI=1S/C28H34N2O6/c1-4-35-22-13-10-20(18-23(22)36-5-2)25-24(26(31)19-8-11-21(34-3)12-9-19)27(32)28(33)30(25)17-16-29-14-6-7-15-29/h8-13,18,25,31H,4-7,14-17H2,1-3H3/b26-24+.
What are the key properties of (4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?
(4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 494.59 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 110277300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).