(4Z)-5-(3-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C25H27FN2O5 — CID 6160661

IUPAC(4Z)-5-(3-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)C2c2cccc(F)c2)c1
InChIInChI=1S/C25H27FN2O5/c1-32-20-8-3-6-18(16-20)23(29)21-22(17-5-2-7-19(26)15-17)28(25(31)24(21)30)10-4-9-27-11-13-33-14-12-27/h2-3,5-8,15-16,22,29H,4,9-14H2,1H3/b23-21-
InChIKeyDIUAHRDQOVUZBO-LNVKXUELSA-N
MW454.50 g/mol
LogP2.98
Rot. Bonds7

About (4Z)-5-(3-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

(4Z)-5-(3-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 6160661) has the molecular formula C25H27FN2O5 and a molecular weight of 454.50 g/mol. Its IUPAC name is (4Z)-5-(3-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
PubChem CID6160661
Molecular FormulaC25H27FN2O5
Molecular Weight454.50 g/mol
Exact Mass454.19
IUPAC Name(4Z)-5-(3-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)C2c2cccc(F)c2)c1
InChIInChI=1S/C25H27FN2O5/c1-32-20-8-3-6-18(16-20)23(29)21-22(17-5-2-7-19(26)15-17)28(25(31)24(21)30)10-4-9-27-11-13-33-14-12-27/h2-3,5-8,15-16,22,29H,4,9-14H2,1H3/b23-21-
InChIKeyDIUAHRDQOVUZBO-LNVKXUELSA-N
XLogP2.98
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 52.98
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-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3938872
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 6063168
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 6154050
(5R)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 1082098
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
CID 6121463
5-(4-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3777224
(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6280152
4-[hydroxy(phenyl)methylidene]-5-(3-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3738479
4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 2917666
(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 7897186
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 23932834
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6171077

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 6160661) is (4Z)-5-(3-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is COc1cccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)C2c2cccc(F)c2)c1.
What is the InChIKey of (4Z)-5-(3-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is DIUAHRDQOVUZBO-LNVKXUELSA-N. The full InChI is InChI=1S/C25H27FN2O5/c1-32-20-8-3-6-18(16-20)23(29)21-22(17-5-2-7-19(26)15-17)28(25(31)24(21)30)10-4-9-27-11-13-33-14-12-27/h2-3,5-8,15-16,22,29H,4,9-14H2,1H3/b23-21-.
What are the key properties of (4Z)-5-(3-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
(4Z)-5-(3-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 454.50 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(3-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6160661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).