2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-oxazol-5-one

C17H9ClF2N2O5 — CID 3425018

IUPAC2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc([N+](=O)[O-])cc1C=C1N=C(c2cc(F)c(F)cc2Cl)OC1=O
InChIInChI=1S/C17H9ClF2N2O5/c1-26-15-3-2-9(22(24)25)4-8(15)5-14-17(23)27-16(21-14)10-6-12(19)13(20)7-11(10)18/h2-7H,1H3
InChIKeyFYRUOALIBJBFQU-UHFFFAOYSA-N
MW394.72 g/mol
LogP3.88
Rot. Bonds4

About 2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-oxazol-5-one

2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 3425018) has the molecular formula C17H9ClF2N2O5 and a molecular weight of 394.72 g/mol. Its IUPAC name is 2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID3425018
Molecular FormulaC17H9ClF2N2O5
Molecular Weight394.72 g/mol
Exact Mass394.02
IUPAC Name2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc([N+](=O)[O-])cc1C=C1N=C(c2cc(F)c(F)cc2Cl)OC1=O
InChIInChI=1S/C17H9ClF2N2O5/c1-26-15-3-2-9(22(24)25)4-8(15)5-14-17(23)27-16(21-14)10-6-12(19)13(20)7-11(10)18/h2-7H,1H3
InChIKeyFYRUOALIBJBFQU-UHFFFAOYSA-N
XLogP3.88
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.72
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-chloro-4,5-difluorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4566422
(4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666696
2-(2-chloro-4,5-difluorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4125813
(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 6041246
(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 1048887
4-[(3-fluorophenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one
CID 4073234
(4E)-2-(2-chloro-4,5-difluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1389478
2-(2-chloro-5-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 3102606
4-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2898403
4-[(2-butoxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 2875249
[4-[(Z)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate
CID 6536667
(4E)-2-(3,5-dinitrophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6019057

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-oxazol-5-one (CID 3425018) is 2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-oxazol-5-one is COc1ccc([N+](=O)[O-])cc1C=C1N=C(c2cc(F)c(F)cc2Cl)OC1=O.
What is the InChIKey of 2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is FYRUOALIBJBFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF2N2O5/c1-26-15-3-2-9(22(24)25)4-8(15)5-14-17(23)27-16(21-14)10-6-12(19)13(20)7-11(10)18/h2-7H,1H3.
What are the key properties of 2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-oxazol-5-one?
2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 394.72 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 3425018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).