(4Z,5S)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione

C21H14F2N2O4 — CID 24867395

IUPAC(4Z,5S)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
SMILESCc1cc(N2C(=O)C(=O)/C(=C(\O)c3ccc(F)cc3)[C@@H]2c2ccc(F)cc2)no1
InChIInChI=1S/C21H14F2N2O4/c1-11-10-16(24-29-11)25-18(12-2-6-14(22)7-3-12)17(20(27)21(25)28)19(26)13-4-8-15(23)9-5-13/h2-10,18,26H,1H3/b19-17-/t18-/m0/s1
InChIKeyNWMIPYCTUWVQON-VZCCSQPZSA-N
MW396.35 g/mol
LogP3.89
Rot. Bonds3

About (4Z,5S)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione

(4Z,5S)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione (PubChem CID 24867395) has the molecular formula C21H14F2N2O4 and a molecular weight of 396.35 g/mol. Its IUPAC name is (4Z,5S)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z,5S)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
PubChem CID24867395
Molecular FormulaC21H14F2N2O4
Molecular Weight396.35 g/mol
Exact Mass396.09
IUPAC Name(4Z,5S)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
SMILESCc1cc(N2C(=O)C(=O)/C(=C(\O)c3ccc(F)cc3)[C@@H]2c2ccc(F)cc2)no1
InChIInChI=1S/C21H14F2N2O4/c1-11-10-16(24-29-11)25-18(12-2-6-14(22)7-3-12)17(20(27)21(25)28)19(26)13-4-8-15(23)9-5-13/h2-10,18,26H,1H3/b19-17-/t18-/m0/s1
InChIKeyNWMIPYCTUWVQON-VZCCSQPZSA-N
XLogP3.89
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 53.89
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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Frequently Asked Questions

What is the IUPAC name of (4Z,5S)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z,5S)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione (CID 24867395) is (4Z,5S)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z,5S)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z,5S)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione is Cc1cc(N2C(=O)C(=O)/C(=C(\O)c3ccc(F)cc3)[C@@H]2c2ccc(F)cc2)no1.
What is the InChIKey of (4Z,5S)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is NWMIPYCTUWVQON-VZCCSQPZSA-N. The full InChI is InChI=1S/C21H14F2N2O4/c1-11-10-16(24-29-11)25-18(12-2-6-14(22)7-3-12)17(20(27)21(25)28)19(26)13-4-8-15(23)9-5-13/h2-10,18,26H,1H3/b19-17-/t18-/m0/s1.
What are the key properties of (4Z,5S)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
(4Z,5S)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 396.35 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,5S)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 24867395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).