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

C28H32N2O6 — CID 40846174

IUPAC(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1cccc([C@H]2C(=C(O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1
InChIInChI=1S/C28H32N2O6/c1-3-16-36-23-7-5-6-21(19-23)25-24(26(31)20-8-10-22(11-9-20)35-4-2)27(32)28(33)30(25)13-12-29-14-17-34-18-15-29/h3,5-11,19,25,31H,1,4,12-18H2,2H3/t25-/m0/s1
InChIKeyPYSMPPRKEOFMIO-VWLOTQADSA-N
MW492.57 g/mol
LogP3.40
Rot. Bonds10

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

(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 40846174) has the molecular formula C28H32N2O6 and a molecular weight of 492.57 g/mol. Its IUPAC name is (5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
PubChem CID40846174
Molecular FormulaC28H32N2O6
Molecular Weight492.57 g/mol
Exact Mass492.23
IUPAC Name(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1cccc([C@H]2C(=C(O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1
InChIInChI=1S/C28H32N2O6/c1-3-16-36-23-7-5-6-21(19-23)25-24(26(31)20-8-10-22(11-9-20)35-4-2)27(32)28(33)30(25)13-12-29-14-17-34-18-15-29/h3,5-11,19,25,31H,1,4,12-18H2,2H3/t25-/m0/s1
InChIKeyPYSMPPRKEOFMIO-VWLOTQADSA-N
XLogP3.40
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 53.40
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(4-ethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3313923
(4E,5S)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 98192015
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 5389470
4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3421357
(4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 98191859
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 40839080
(4E)-5-(3-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6170597
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 40845504
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 40846324
(5R)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 28767260
(4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 40977634
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 28762819

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 40846174) is (5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1cccc([C@H]2C(=C(O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1.
What is the InChIKey of (5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is PYSMPPRKEOFMIO-VWLOTQADSA-N. The full InChI is InChI=1S/C28H32N2O6/c1-3-16-36-23-7-5-6-21(19-23)25-24(26(31)20-8-10-22(11-9-20)35-4-2)27(32)28(33)30(25)13-12-29-14-17-34-18-15-29/h3,5-11,19,25,31H,1,4,12-18H2,2H3/t25-/m0/s1.
What are the key properties of (5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 492.57 g/mol, XLogP of 3.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40846174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).