(4E,5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C35H40N2O7 — CID 98316542

IUPAC(4E,5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC
InChIInChI=1S/C35H40N2O7/c1-4-43-29-14-11-26(22-30(29)41-3)32-31(34(39)35(40)37(32)16-8-15-36-17-19-42-20-18-36)33(38)27-12-13-28(24(2)21-27)44-23-25-9-6-5-7-10-25/h5-7,9-14,21-22,32,38H,4,8,15-20,23H2,1-3H3/b33-31+/t32-/m0/s1
InChIKeyAXPFYEWZKZTJND-SZYGQJGOSA-N
MW600.71 g/mol
LogP5.13
Rot. Bonds12

About (4E,5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

(4E,5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 98316542) has the molecular formula C35H40N2O7 and a molecular weight of 600.71 g/mol. Its IUPAC name is (4E,5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
PubChem CID98316542
Molecular FormulaC35H40N2O7
Molecular Weight600.71 g/mol
Exact Mass600.28
IUPAC Name(4E,5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC
InChIInChI=1S/C35H40N2O7/c1-4-43-29-14-11-26(22-30(29)41-3)32-31(34(39)35(40)37(32)16-8-15-36-17-19-42-20-18-36)33(38)27-12-13-28(24(2)21-27)44-23-25-9-6-5-7-10-25/h5-7,9-14,21-22,32,38H,4,8,15-20,23H2,1-3H3/b33-31+/t32-/m0/s1
InChIKeyAXPFYEWZKZTJND-SZYGQJGOSA-N
XLogP5.13
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.71
LogP ≤ 55.13
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

4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5168435
5-(3,4-dimethoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 4524217
(4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6053905
(4E,5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5448812
(4E)-5-(3,4-dimethoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6091783
5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3148696
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6289091
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6119001
(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 9498058
(4E,5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5448790
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1168202
5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5157559

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 98316542) is (4E,5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC.
What is the InChIKey of (4E,5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is AXPFYEWZKZTJND-SZYGQJGOSA-N. The full InChI is InChI=1S/C35H40N2O7/c1-4-43-29-14-11-26(22-30(29)41-3)32-31(34(39)35(40)37(32)16-8-15-36-17-19-42-20-18-36)33(38)27-12-13-28(24(2)21-27)44-23-25-9-6-5-7-10-25/h5-7,9-14,21-22,32,38H,4,8,15-20,23H2,1-3H3/b33-31+/t32-/m0/s1.
What are the key properties of (4E,5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
(4E,5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 600.71 g/mol, XLogP of 5.13, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98316542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).