(4Z)-2-(3-fluorophenyl)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one

C24H17FN2O6 — CID 19666013

IUPAC(4Z)-2-(3-fluorophenyl)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)ccc1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H17FN2O6/c1-31-22-12-15(8-9-21(22)32-14-16-4-2-7-19(10-16)27(29)30)11-20-24(28)33-23(26-20)17-5-3-6-18(25)13-17/h2-13H,14H2,1H3/b20-11-
InChIKeyLUMVZERIAHRMSO-JAIQZWGSSA-N
MW448.41 g/mol
LogP4.67
Rot. Bonds7

About (4Z)-2-(3-fluorophenyl)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one

(4Z)-2-(3-fluorophenyl)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 19666013) has the molecular formula C24H17FN2O6 and a molecular weight of 448.41 g/mol. Its IUPAC name is (4Z)-2-(3-fluorophenyl)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(3-fluorophenyl)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
PubChem CID19666013
Molecular FormulaC24H17FN2O6
Molecular Weight448.41 g/mol
Exact Mass448.11
IUPAC Name(4Z)-2-(3-fluorophenyl)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)ccc1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H17FN2O6/c1-31-22-12-15(8-9-21(22)32-14-16-4-2-7-19(10-16)27(29)30)11-20-24(28)33-23(26-20)17-5-3-6-18(25)13-17/h2-13H,14H2,1H3/b20-11-
InChIKeyLUMVZERIAHRMSO-JAIQZWGSSA-N
XLogP4.67
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 54.67
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'}

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Related Compounds

4-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 2875104
(4Z)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668596
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 17379357
(4Z)-2-(2-chlorophenyl)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19664250
4-[(3,4-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 3106048
(4Z)-2-(2,4-dichlorophenyl)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19670297
(4Z)-4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 126032888
(4Z)-2-(2-chloro-5-iodophenyl)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19673831
(4Z)-4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667382
(4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 2399095
(4Z)-2-(3-fluorophenyl)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 9313078
2-(4-chloro-3-nitrophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 2875276

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3-fluorophenyl)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(3-fluorophenyl)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (CID 19666013) is (4Z)-2-(3-fluorophenyl)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(3-fluorophenyl)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(3-fluorophenyl)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)ccc1OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4Z)-2-(3-fluorophenyl)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is LUMVZERIAHRMSO-JAIQZWGSSA-N. The full InChI is InChI=1S/C24H17FN2O6/c1-31-22-12-15(8-9-21(22)32-14-16-4-2-7-19(10-16)27(29)30)11-20-24(28)33-23(26-20)17-5-3-6-18(25)13-17/h2-13H,14H2,1H3/b20-11-.
What are the key properties of (4Z)-2-(3-fluorophenyl)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?
(4Z)-2-(3-fluorophenyl)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 448.41 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3-fluorophenyl)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19666013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).