(4Z)-2-tert-butyl-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one

C14H14FNO2 — CID 6105168

IUPAC(4Z)-2-tert-butyl-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one
SMILESCC(C)(C)C1=N/C(=C\c2ccccc2F)C(=O)O1
InChIInChI=1S/C14H14FNO2/c1-14(2,3)13-16-11(12(17)18-13)8-9-6-4-5-7-10(9)15/h4-8H,1-3H3/b11-8-
InChIKeyNDQOLZCOAYBZEV-FLIBITNWSA-N
MW247.27 g/mol
LogP3.17
Rot. Bonds1

About (4Z)-2-tert-butyl-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one

(4Z)-2-tert-butyl-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 6105168) has the molecular formula C14H14FNO2 and a molecular weight of 247.27 g/mol. Its IUPAC name is (4Z)-2-tert-butyl-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-tert-butyl-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID6105168
Molecular FormulaC14H14FNO2
Molecular Weight247.27 g/mol
Exact Mass247.10
IUPAC Name(4Z)-2-tert-butyl-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one
SMILESCC(C)(C)C1=N/C(=C\c2ccccc2F)C(=O)O1
InChIInChI=1S/C14H14FNO2/c1-14(2,3)13-16-11(12(17)18-13)8-9-6-4-5-7-10(9)15/h4-8H,1-3H3/b11-8-
InChIKeyNDQOLZCOAYBZEV-FLIBITNWSA-N
XLogP3.17
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-tert-butyl-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-tert-butyl-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one (CID 6105168) is (4Z)-2-tert-butyl-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-tert-butyl-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-tert-butyl-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one is CC(C)(C)C1=N/C(=C\c2ccccc2F)C(=O)O1.
What is the InChIKey of (4Z)-2-tert-butyl-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is NDQOLZCOAYBZEV-FLIBITNWSA-N. The full InChI is InChI=1S/C14H14FNO2/c1-14(2,3)13-16-11(12(17)18-13)8-9-6-4-5-7-10(9)15/h4-8H,1-3H3/b11-8-.
What are the key properties of (4Z)-2-tert-butyl-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-tert-butyl-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 247.27 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-tert-butyl-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6105168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).