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

C22H22FNO4 — CID 98409919

IUPAC(4E,5R)-1-butyl-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccccc1F
InChIInChI=1S/C22H22FNO4/c1-3-4-13-24-19(16-7-5-6-8-17(16)23)18(21(26)22(24)27)20(25)14-9-11-15(28-2)12-10-14/h5-12,19,25H,3-4,13H2,1-2H3/b20-18+/t19-/m0/s1
InChIKeyDRWSTFAXQYVFTO-WOOAAIBNSA-N
MW383.42 g/mol
LogP4.06
Rot. Bonds6

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

(4E,5R)-1-butyl-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 98409919) has the molecular formula C22H22FNO4 and a molecular weight of 383.42 g/mol. Its IUPAC name is (4E,5R)-1-butyl-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-1-butyl-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID98409919
Molecular FormulaC22H22FNO4
Molecular Weight383.42 g/mol
Exact Mass383.15
IUPAC Name(4E,5R)-1-butyl-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccccc1F
InChIInChI=1S/C22H22FNO4/c1-3-4-13-24-19(16-7-5-6-8-17(16)23)18(21(26)22(24)27)20(25)14-9-11-15(28-2)12-10-14/h5-12,19,25H,3-4,13H2,1-2H3/b20-18+/t19-/m0/s1
InChIKeyDRWSTFAXQYVFTO-WOOAAIBNSA-N
XLogP4.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-butyl-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 2890559
(5S)-1-butyl-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 7368325
(4E,5R)-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 5447648
5-(2-fluorophenyl)-1-hexyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 2875935
(5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 701358
(4E)-5-(2-fluorophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6065674
(4E,5R)-5-(2-fluorophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98330607
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-hexadecylpyrrolidine-2,3-dione
CID 124523612
(4E,5S)-5-(2-fluorophenyl)-1-hexadecyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98333751
(4E)-1-[3-(diethylamino)propyl]-5-(2-fluorophenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 18828260
4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-hexadecylpyrrolidine-2,3-dione
CID 4291391
(5R)-1-butyl-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 7411111

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-1-butyl-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-1-butyl-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 98409919) is (4E,5R)-1-butyl-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-1-butyl-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-1-butyl-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccccc1F.
What is the InChIKey of (4E,5R)-1-butyl-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is DRWSTFAXQYVFTO-WOOAAIBNSA-N. The full InChI is InChI=1S/C22H22FNO4/c1-3-4-13-24-19(16-7-5-6-8-17(16)23)18(21(26)22(24)27)20(25)14-9-11-15(28-2)12-10-14/h5-12,19,25H,3-4,13H2,1-2H3/b20-18+/t19-/m0/s1.
What are the key properties of (4E,5R)-1-butyl-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4E,5R)-1-butyl-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 383.42 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-1-butyl-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98409919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).