(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

C27H25FN2O4 — CID 108628362

IUPAC(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccc(F)cc3)C2c2ccccn2)cc1C(C)C
InChIInChI=1S/C27H25FN2O4/c1-16(2)20-14-18(9-12-22(20)34-3)25(31)23-24(21-6-4-5-13-29-21)30(27(33)26(23)32)15-17-7-10-19(28)11-8-17/h4-14,16,24,31H,15H2,1-3H3/b25-23-
InChIKeyIFXQOYOBMXYAQU-BZZOAKBMSA-N
MW460.51 g/mol
LogP4.97
Rot. Bonds6

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

(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108628362) has the molecular formula C27H25FN2O4 and a molecular weight of 460.51 g/mol. Its IUPAC name is (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108628362
Molecular FormulaC27H25FN2O4
Molecular Weight460.51 g/mol
Exact Mass460.18
IUPAC Name(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccc(F)cc3)C2c2ccccn2)cc1C(C)C
InChIInChI=1S/C27H25FN2O4/c1-16(2)20-14-18(9-12-22(20)34-3)25(31)23-24(21-6-4-5-13-29-21)30(27(33)26(23)32)15-17-7-10-19(28)11-8-17/h4-14,16,24,31H,15H2,1-3H3/b25-23-
InChIKeyIFXQOYOBMXYAQU-BZZOAKBMSA-N
XLogP4.97
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.97
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)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628393
(4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628347
(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625050
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605499
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624702
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628370
(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108599477
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108627364
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108627467
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590275
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628373
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628335

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108628362) is (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccc(F)cc3)C2c2ccccn2)cc1C(C)C.
What is the InChIKey of (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is IFXQOYOBMXYAQU-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H25FN2O4/c1-16(2)20-14-18(9-12-22(20)34-3)25(31)23-24(21-6-4-5-13-29-21)30(27(33)26(23)32)15-17-7-10-19(28)11-8-17/h4-14,16,24,31H,15H2,1-3H3/b25-23-.
What are the key properties of (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 460.51 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108628362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).