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

C18H12F2N2O6 — CID 2399095

IUPAC(4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2/N=C(c3cccc([N+](=O)[O-])c3)OC2=O)ccc1OC(F)F
InChIInChI=1S/C18H12F2N2O6/c1-26-15-8-10(5-6-14(15)27-18(19)20)7-13-17(23)28-16(21-13)11-3-2-4-12(9-11)22(24)25/h2-9,18H,1H3/b13-7+
InChIKeyCXPAKBMWCNOUKC-NTUHNPAUSA-N
MW390.30 g/mol
LogP3.55
Rot. Bonds6

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

(4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 2399095) has the molecular formula C18H12F2N2O6 and a molecular weight of 390.30 g/mol. Its IUPAC name is (4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
PubChem CID2399095
Molecular FormulaC18H12F2N2O6
Molecular Weight390.30 g/mol
Exact Mass390.07
IUPAC Name(4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2/N=C(c3cccc([N+](=O)[O-])c3)OC2=O)ccc1OC(F)F
InChIInChI=1S/C18H12F2N2O6/c1-26-15-8-10(5-6-14(15)27-18(19)20)7-13-17(23)28-16(21-13)11-3-2-4-12(9-11)22(24)25/h2-9,18H,1H3/b13-7+
InChIKeyCXPAKBMWCNOUKC-NTUHNPAUSA-N
XLogP3.55
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.30
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze (4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z)-2-(3-fluorophenyl)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19666013
[2-methoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
CID 19664723
(4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 9052315
2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 71903768
(4E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 75460196
(4Z)-2-(3,4-diethoxyphenyl)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 2491027
[4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-nitrobenzenesulfonate
CID 5014674
(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 1048887
(4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 18268408
4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 3424630
4-[(3,4-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 3106048
4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 4653835

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one (CID 2399095) is (4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one is COc1cc(/C=C2/N=C(c3cccc([N+](=O)[O-])c3)OC2=O)ccc1OC(F)F.
What is the InChIKey of (4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is CXPAKBMWCNOUKC-NTUHNPAUSA-N. The full InChI is InChI=1S/C18H12F2N2O6/c1-26-15-8-10(5-6-14(15)27-18(19)20)7-13-17(23)28-16(21-13)11-3-2-4-12(9-11)22(24)25/h2-9,18H,1H3/b13-7+.
What are the key properties of (4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one?
(4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 390.30 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 2399095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).