(4E)-2-(2-fluorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one

C16H9FN2O5 — CID 99902359

IUPAC(4E)-2-(2-fluorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2F)=N/C1=C/c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C16H9FN2O5/c17-11-6-2-1-5-10(11)15-18-12(16(21)24-15)8-9-4-3-7-13(14(9)20)19(22)23/h1-8,20H/b12-8+
InChIKeyHHKRVZNMGCAENJ-XYOKQWHBSA-N
MW328.25 g/mol
LogP2.78
Rot. Bonds3

About (4E)-2-(2-fluorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one

(4E)-2-(2-fluorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 99902359) has the molecular formula C16H9FN2O5 and a molecular weight of 328.25 g/mol. Its IUPAC name is (4E)-2-(2-fluorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(2-fluorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID99902359
Molecular FormulaC16H9FN2O5
Molecular Weight328.25 g/mol
Exact Mass328.05
IUPAC Name(4E)-2-(2-fluorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2F)=N/C1=C/c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C16H9FN2O5/c17-11-6-2-1-5-10(11)15-18-12(16(21)24-15)8-9-4-3-7-13(14(9)20)19(22)23/h1-8,20H/b12-8+
InChIKeyHHKRVZNMGCAENJ-XYOKQWHBSA-N
XLogP2.78
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluorophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 2844190
(4Z)-4-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666894
(4Z)-2-(2-fluorophenyl)-4-[(2-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 687443
(4E)-4-[(2-chlorophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 6519593
(4Z)-4-[(2-iodophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666697
(4E)-2-(2-methoxyphenyl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 2202841
(4Z)-4-[(3-fluorophenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 6306334
4-[(2-methoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 4266216
4-[(2-methoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 4241911
2-(2-fluorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3420366
(4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666868
4-[(4-chlorophenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 704664

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2-fluorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(2-fluorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one (CID 99902359) is (4E)-2-(2-fluorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(2-fluorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(2-fluorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccccc2F)=N/C1=C/c1cccc([N+](=O)[O-])c1O.
What is the InChIKey of (4E)-2-(2-fluorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is HHKRVZNMGCAENJ-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H9FN2O5/c17-11-6-2-1-5-10(11)15-18-12(16(21)24-15)8-9-4-3-7-13(14(9)20)19(22)23/h1-8,20H/b12-8+.
What are the key properties of (4E)-2-(2-fluorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(2-fluorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 328.25 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(2-fluorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 99902359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).