4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C28H34N2O6 — CID 3345810

IUPAC4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC
InChIInChI=1S/C28H34N2O6/c1-3-16-36-22-11-10-21(19-23(22)34-2)25-24(26(31)20-8-5-4-6-9-20)27(32)28(33)30(25)13-7-12-29-14-17-35-18-15-29/h4-6,8-11,19,25,31H,3,7,12-18H2,1-2H3
InChIKeyIIQIXLJHRPZECL-UHFFFAOYSA-N
MW494.59 g/mol
LogP3.63
Rot. Bonds10

About 4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 3345810) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is 4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
PubChem CID3345810
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Name4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC
InChIInChI=1S/C28H34N2O6/c1-3-16-36-22-11-10-21(19-23(22)34-2)25-24(26(31)20-8-5-4-6-9-20)27(32)28(33)30(25)13-7-12-29-14-17-35-18-15-29/h4-6,8-11,19,25,31H,3,7,12-18H2,1-2H3
InChIKeyIIQIXLJHRPZECL-UHFFFAOYSA-N
XLogP3.63
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 ≤ 53.63
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

(5R)-4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 28760739
4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3694910
(4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6053905
(4E)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6171171
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6289821
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 98377558
(4E,5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 40960187
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6289820
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28798003
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 18811865
5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5157559
(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5452819

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 3345810) is 4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is CCCOc1ccc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC.
What is the InChIKey of 4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is IIQIXLJHRPZECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O6/c1-3-16-36-22-11-10-21(19-23(22)34-2)25-24(26(31)20-8-5-4-6-9-20)27(32)28(33)30(25)13-7-12-29-14-17-35-18-15-29/h4-6,8-11,19,25,31H,3,7,12-18H2,1-2H3.
What are the key properties of 4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 494.59 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3345810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).