2-(4-fluorophenyl)-4-[3-(3-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one

C18H11FN2O4 — CID 921128

IUPAC2-(4-fluorophenyl)-4-[3-(3-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(F)cc2)=NC1=CC=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H11FN2O4/c19-14-9-7-13(8-10-14)17-20-16(18(22)25-17)6-2-4-12-3-1-5-15(11-12)21(23)24/h1-11H
InChIKeyDRAAXJFNTYKCDJ-UHFFFAOYSA-N
MW338.29 g/mol
LogP3.63
Rot. Bonds4

About 2-(4-fluorophenyl)-4-[3-(3-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one

2-(4-fluorophenyl)-4-[3-(3-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one (PubChem CID 921128) has the molecular formula C18H11FN2O4 and a molecular weight of 338.29 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[3-(3-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-[3-(3-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one
PubChem CID921128
Molecular FormulaC18H11FN2O4
Molecular Weight338.29 g/mol
Exact Mass338.07
IUPAC Name2-(4-fluorophenyl)-4-[3-(3-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(F)cc2)=NC1=CC=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H11FN2O4/c19-14-9-7-13(8-10-14)17-20-16(18(22)25-17)6-2-4-12-3-1-5-15(11-12)21(23)24/h1-11H
InChIKeyDRAAXJFNTYKCDJ-UHFFFAOYSA-N
XLogP3.63
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(4Z)-2-(4-iodophenyl)-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one
CID 1420858
(4Z)-4-[(3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5396086
(4E)-2-(4-chlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 695890
(4Z)-2-(3-fluorophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 6009501
2-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5033416
(4Z)-4-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 19664903
(4Z)-2-(3-methyl-4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 19667216
(4Z)-2-(4-methoxy-3-nitrophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 6511335
2-(4-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one
CID 1099786
(4E)-4-[(3-bromophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6074640
4-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 2875104
(4Z)-4-[(3-iodophenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 6536594

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-[3-(3-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(4-fluorophenyl)-4-[3-(3-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one (CID 921128) is 2-(4-fluorophenyl)-4-[3-(3-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(4-fluorophenyl)-4-[3-(3-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(4-fluorophenyl)-4-[3-(3-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc(F)cc2)=NC1=CC=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-fluorophenyl)-4-[3-(3-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one?
The InChIKey is DRAAXJFNTYKCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN2O4/c19-14-9-7-13(8-10-14)17-20-16(18(22)25-17)6-2-4-12-3-1-5-15(11-12)21(23)24/h1-11H.
What are the key properties of 2-(4-fluorophenyl)-4-[3-(3-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one?
2-(4-fluorophenyl)-4-[3-(3-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one has a molecular weight of 338.29 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-[3-(3-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 921128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).