(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

C26H23FN2O4 — CID 108594285

IUPAC(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCc3ccc(F)cc3)C2c2ccncc2)c(C)c1
InChIInChI=1S/C26H23FN2O4/c1-16-15-20(33-2)7-8-21(16)24(30)22-23(18-9-12-28-13-10-18)29(26(32)25(22)31)14-11-17-3-5-19(27)6-4-17/h3-10,12-13,15,23,30H,11,14H2,1-2H3/b24-22-
InChIKeyWSKGYHHNMRILJL-GYHWCHFESA-N
MW446.48 g/mol
LogP4.20
Rot. Bonds6

About (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108594285) has the molecular formula C26H23FN2O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108594285
Molecular FormulaC26H23FN2O4
Molecular Weight446.48 g/mol
Exact Mass446.16
IUPAC Name(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCc3ccc(F)cc3)C2c2ccncc2)c(C)c1
InChIInChI=1S/C26H23FN2O4/c1-16-15-20(33-2)7-8-21(16)24(30)22-23(18-9-12-28-13-10-18)29(26(32)25(22)31)14-11-17-3-5-19(27)6-4-17/h3-10,12-13,15,23,30H,11,14H2,1-2H3/b24-22-
InChIKeyWSKGYHHNMRILJL-GYHWCHFESA-N
XLogP4.20
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108642937
(4E,5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98377404
5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 2917725
(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108694964
(4Z)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108705320
(4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108694604
(5R)-1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 1161360
1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3147662
(4E)-5-(4-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione
CID 108694867
4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-phenylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3404007
(5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 1161740
5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3693829

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108594285) is (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCc3ccc(F)cc3)C2c2ccncc2)c(C)c1.
What is the InChIKey of (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is WSKGYHHNMRILJL-GYHWCHFESA-N. The full InChI is InChI=1S/C26H23FN2O4/c1-16-15-20(33-2)7-8-21(16)24(30)22-23(18-9-12-28-13-10-18)29(26(32)25(22)31)14-11-17-3-5-19(27)6-4-17/h3-10,12-13,15,23,30H,11,14H2,1-2H3/b24-22-.
What are the key properties of (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 446.48 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108594285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).