(4E,5S)-5-(4-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C27H31FN2O5 — CID 98287094

IUPAC(4E,5S)-5-(4-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C27H31FN2O5/c1-18(2)17-35-22-9-5-20(6-10-22)25(31)23-24(19-3-7-21(28)8-4-19)30(27(33)26(23)32)12-11-29-13-15-34-16-14-29/h3-10,18,24,31H,11-17H2,1-2H3/b25-23+/t24-/m0/s1
InChIKeyBDVVJEXBHXLGLM-NXLSWJSLSA-N
MW482.55 g/mol
LogP3.61
Rot. Bonds8

About (4E,5S)-5-(4-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

(4E,5S)-5-(4-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 98287094) has the molecular formula C27H31FN2O5 and a molecular weight of 482.55 g/mol. Its IUPAC name is (4E,5S)-5-(4-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-5-(4-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
PubChem CID98287094
Molecular FormulaC27H31FN2O5
Molecular Weight482.55 g/mol
Exact Mass482.22
IUPAC Name(4E,5S)-5-(4-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C27H31FN2O5/c1-18(2)17-35-22-9-5-20(6-10-22)25(31)23-24(19-3-7-21(28)8-4-19)30(27(33)26(23)32)12-11-29-13-15-34-16-14-29/h3-10,18,24,31H,11-17H2,1-2H3/b25-23+/t24-/m0/s1
InChIKeyBDVVJEXBHXLGLM-NXLSWJSLSA-N
XLogP3.61
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-(4-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3357508
(5S)-5-(4-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 40984615
(4Z)-5-(4-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6230397
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6222713
4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
CID 3818719
(5R)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40964892
(4E,5R)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98287109
(5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 28798376
(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6107964
(5S)-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 28910120
(4E,5R)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98350732
4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3967591

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-5-(4-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-5-(4-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 98287094) is (4E,5S)-5-(4-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-5-(4-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-5-(4-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of (4E,5S)-5-(4-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is BDVVJEXBHXLGLM-NXLSWJSLSA-N. The full InChI is InChI=1S/C27H31FN2O5/c1-18(2)17-35-22-9-5-20(6-10-22)25(31)23-24(19-3-7-21(28)8-4-19)30(27(33)26(23)32)12-11-29-13-15-34-16-14-29/h3-10,18,24,31H,11-17H2,1-2H3/b25-23+/t24-/m0/s1.
What are the key properties of (4E,5S)-5-(4-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
(4E,5S)-5-(4-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 482.55 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-5-(4-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98287094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).