(4E,5S)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C28H33FN2O6 — CID 98335660

IUPAC(4E,5S)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1
InChIInChI=1S/C28H33FN2O6/c1-18(2)37-23-10-7-20(17-22(23)29)26(32)24-25(19-5-8-21(35-3)9-6-19)31(28(34)27(24)33)12-4-11-30-13-15-36-16-14-30/h5-10,17-18,25,32H,4,11-16H2,1-3H3/b26-24+/t25-/m0/s1
InChIKeyGKYIFUMKOPEISX-IUKMQXEJSA-N
MW512.58 g/mol
LogP3.77
Rot. Bonds9

About (4E,5S)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

(4E,5S)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 98335660) has the molecular formula C28H33FN2O6 and a molecular weight of 512.58 g/mol. Its IUPAC name is (4E,5S)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
PubChem CID98335660
Molecular FormulaC28H33FN2O6
Molecular Weight512.58 g/mol
Exact Mass512.23
IUPAC Name(4E,5S)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1
InChIInChI=1S/C28H33FN2O6/c1-18(2)37-23-10-7-20(17-22(23)29)26(32)24-25(19-5-8-21(35-3)9-6-19)31(28(34)27(24)33)12-4-11-30-13-15-36-16-14-30/h5-10,17-18,25,32H,4,11-16H2,1-3H3/b26-24+/t25-/m0/s1
InChIKeyGKYIFUMKOPEISX-IUKMQXEJSA-N
XLogP3.77
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 53.77
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

(4E,5R)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98335662
(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98335445
(4Z)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 6274790
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5389238
(5R)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 40937558
4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 4253701
5-(2,5-dimethoxyphenyl)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3555301
(5S)-5-(4-bromophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98128038
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 6090120
(4Z)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6201982
4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 3146608
(4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 5447669

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 98335660) is (4E,5S)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is COc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1.
What is the InChIKey of (4E,5S)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is GKYIFUMKOPEISX-IUKMQXEJSA-N. The full InChI is InChI=1S/C28H33FN2O6/c1-18(2)37-23-10-7-20(17-22(23)29)26(32)24-25(19-5-8-21(35-3)9-6-19)31(28(34)27(24)33)12-4-11-30-13-15-36-16-14-30/h5-10,17-18,25,32H,4,11-16H2,1-3H3/b26-24+/t25-/m0/s1.
What are the key properties of (4E,5S)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
(4E,5S)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 512.58 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98335660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).