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

C27H32N2O7 — CID 2918663

IUPAC5-(2,3-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)C2c2cccc(OC)c2OC)cc1
InChIInChI=1S/C27H32N2O7/c1-4-36-19-10-8-18(9-11-19)24(30)22-23(20-6-5-7-21(33-2)26(20)34-3)29(27(32)25(22)31)13-12-28-14-16-35-17-15-28/h5-11,23,30H,4,12-17H2,1-3H3
InChIKeyQINACBHOUUTIJX-UHFFFAOYSA-N
MW496.56 g/mol
LogP2.86
Rot. Bonds9

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

5-(2,3-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 2918663) has the molecular formula C27H32N2O7 and a molecular weight of 496.56 g/mol. Its IUPAC name is 5-(2,3-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(2,3-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
PubChem CID2918663
Molecular FormulaC27H32N2O7
Molecular Weight496.56 g/mol
Exact Mass496.22
IUPAC Name5-(2,3-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)C2c2cccc(OC)c2OC)cc1
InChIInChI=1S/C27H32N2O7/c1-4-36-19-10-8-18(9-11-19)24(30)22-23(20-6-5-7-21(33-2)26(20)34-3)29(27(32)25(22)31)13-12-28-14-16-35-17-15-28/h5-11,23,30H,4,12-17H2,1-3H3
InChIKeyQINACBHOUUTIJX-UHFFFAOYSA-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

(5R)-5-(2,3-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 1323805
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 18811955
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5389280
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 40915928
(5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28799191
(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28560216
4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3421357
(4E,5S)-4-[hydroxy(phenyl)methylidene]-5-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5441463
(4E)-5-(2-ethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 18811965
(5S)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 40916839
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5389255
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28587435

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(2,3-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 2918663) is 5-(2,3-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(2,3-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(2,3-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)C2c2cccc(OC)c2OC)cc1.
What is the InChIKey of 5-(2,3-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is QINACBHOUUTIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O7/c1-4-36-19-10-8-18(9-11-19)24(30)22-23(20-6-5-7-21(33-2)26(20)34-3)29(27(32)25(22)31)13-12-28-14-16-35-17-15-28/h5-11,23,30H,4,12-17H2,1-3H3.
What are the key properties of 5-(2,3-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
5-(2,3-dimethoxyphenyl)-4-[(4-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 5-(2,3-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 2918663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).