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

C24H16ClFN2O6 — CID 2875276

IUPAC2-(4-chloro-3-nitrophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
SMILESCOc1cc(C=C2N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C24H16ClFN2O6/c1-32-22-11-15(4-9-21(22)33-13-14-2-6-17(26)7-3-14)10-19-24(29)34-23(27-19)16-5-8-18(25)20(12-16)28(30)31/h2-12H,13H2,1H3
InChIKeyJRXNDLVFQZWZOH-UHFFFAOYSA-N
MW482.85 g/mol
LogP5.32
Rot. Bonds7

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

2-(4-chloro-3-nitrophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 2875276) has the molecular formula C24H16ClFN2O6 and a molecular weight of 482.85 g/mol. Its IUPAC name is 2-(4-chloro-3-nitrophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(4-chloro-3-nitrophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
PubChem CID2875276
Molecular FormulaC24H16ClFN2O6
Molecular Weight482.85 g/mol
Exact Mass482.07
IUPAC Name2-(4-chloro-3-nitrophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
SMILESCOc1cc(C=C2N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C24H16ClFN2O6/c1-32-22-11-15(4-9-21(22)33-13-14-2-6-17(26)7-3-14)10-19-24(29)34-23(27-19)16-5-8-18(25)20(12-16)28(30)31/h2-12H,13H2,1H3
InChIKeyJRXNDLVFQZWZOH-UHFFFAOYSA-N
XLogP5.32
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.85
LogP ≤ 55.32
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

(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19662394
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1353656
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19662395
(4E)-2-(3-chloro-4-methylphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 6517015
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 94863352
(4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667735
(4Z)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19673167
(4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one
CID 19662450
(4Z)-4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one
CID 19662362
(4Z)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667395
(4Z)-2-(3,4-dichlorophenyl)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19672698
(4Z)-2-(2-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19664085

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-nitrophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(4-chloro-3-nitrophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one (CID 2875276) is 2-(4-chloro-3-nitrophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(4-chloro-3-nitrophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(4-chloro-3-nitrophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one is COc1cc(C=C2N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)ccc1OCc1ccc(F)cc1.
What is the InChIKey of 2-(4-chloro-3-nitrophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is JRXNDLVFQZWZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN2O6/c1-32-22-11-15(4-9-21(22)33-13-14-2-6-17(26)7-3-14)10-19-24(29)34-23(27-19)16-5-8-18(25)20(12-16)28(30)31/h2-12H,13H2,1H3.
What are the key properties of 2-(4-chloro-3-nitrophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one?
2-(4-chloro-3-nitrophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 482.85 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-nitrophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2875276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).