(4E)-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione

C28H25FN2O4 — CID 108679054

IUPAC(4E)-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(N4CCCC4)cc3)C2c2ccc(F)cc2)c1
InChIInChI=1S/C28H25FN2O4/c1-35-23-6-4-5-19(17-23)26(32)24-25(18-7-9-20(29)10-8-18)31(28(34)27(24)33)22-13-11-21(12-14-22)30-15-2-3-16-30/h4-14,17,25,32H,2-3,15-16H2,1H3/b26-24+
InChIKeyVAUUIFGQUIEFBN-SHHOIMCASA-N
MW472.52 g/mol
LogP5.06
Rot. Bonds5

About (4E)-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione

(4E)-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108679054) has the molecular formula C28H25FN2O4 and a molecular weight of 472.52 g/mol. Its IUPAC name is (4E)-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
PubChem CID108679054
Molecular FormulaC28H25FN2O4
Molecular Weight472.52 g/mol
Exact Mass472.18
IUPAC Name(4E)-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(N4CCCC4)cc3)C2c2ccc(F)cc2)c1
InChIInChI=1S/C28H25FN2O4/c1-35-23-6-4-5-19(17-23)26(32)24-25(18-7-9-20(29)10-8-18)31(28(34)27(24)33)22-13-11-21(12-14-22)30-15-2-3-16-30/h4-14,17,25,32H,2-3,15-16H2,1H3/b26-24+
InChIKeyVAUUIFGQUIEFBN-SHHOIMCASA-N
XLogP5.06
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.52
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108668801
(4E)-5-(4-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108679020
(4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108679065
(5R)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 1119659
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108668768
(4E)-1-(2,4-difluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108601476
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108616380
(4E,5R)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98327994
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625409
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622156
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108581809
(4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108649208

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione (CID 108679054) is (4E)-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione is COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(N4CCCC4)cc3)C2c2ccc(F)cc2)c1.
What is the InChIKey of (4E)-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is VAUUIFGQUIEFBN-SHHOIMCASA-N. The full InChI is InChI=1S/C28H25FN2O4/c1-35-23-6-4-5-19(17-23)26(32)24-25(18-7-9-20(29)10-8-18)31(28(34)27(24)33)22-13-11-21(12-14-22)30-15-2-3-16-30/h4-14,17,25,32H,2-3,15-16H2,1H3/b26-24+.
What are the key properties of (4E)-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione?
(4E)-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 472.52 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108679054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).