(4E)-5-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C27H32N2O7 — CID 6121659

IUPAC(4E)-5-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C27H32N2O7/c1-4-36-20-7-5-6-19(16-20)25(30)23-24(18-8-9-21(33-2)22(17-18)34-3)29(27(32)26(23)31)11-10-28-12-14-35-15-13-28/h5-9,16-17,24,30H,4,10-15H2,1-3H3/b25-23+
InChIKeyIHKIBEWAPJSYSC-WJTDDFOZSA-N
MW496.56 g/mol
LogP2.86
Rot. Bonds9

About (4E)-5-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

(4E)-5-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 6121659) has the molecular formula C27H32N2O7 and a molecular weight of 496.56 g/mol. Its IUPAC name is (4E)-5-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
PubChem CID6121659
Molecular FormulaC27H32N2O7
Molecular Weight496.56 g/mol
Exact Mass496.22
IUPAC Name(4E)-5-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C27H32N2O7/c1-4-36-20-7-5-6-19(16-20)25(30)23-24(18-8-9-21(33-2)22(17-18)34-3)29(27(32)26(23)31)11-10-28-12-14-35-15-13-28/h5-9,16-17,24,30H,4,10-15H2,1-3H3/b25-23+
InChIKeyIHKIBEWAPJSYSC-WJTDDFOZSA-N
XLogP2.86
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 52.86
H-Bond Donors ≤ 51
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)-5-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6171243
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6121662
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6171628
(5S)-5-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28699161
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 4636082
(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5452819
(4E)-5-(3,4-dimethoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6091783
4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 2940894
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6121663
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6121548
(4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 23766356
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6171246

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 6121659) is (4E)-5-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is CCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of (4E)-5-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is IHKIBEWAPJSYSC-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H32N2O7/c1-4-36-20-7-5-6-19(16-20)25(30)23-24(18-8-9-21(33-2)22(17-18)34-3)29(27(32)26(23)31)11-10-28-12-14-35-15-13-28/h5-9,16-17,24,30H,4,10-15H2,1-3H3/b25-23+.
What are the key properties of (4E)-5-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
(4E)-5-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 496.56 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6121659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).