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

C24H17FN2O5 — CID 19667405

IUPAC(4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
SMILESCc1cc(C2=N/C(=C\c3ccc(OCc4ccc(F)cc4)cc3)C(=O)O2)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H17FN2O5/c1-15-12-18(6-11-22(15)27(29)30)23-26-21(24(28)32-23)13-16-4-9-20(10-5-16)31-14-17-2-7-19(25)8-3-17/h2-13H,14H2,1H3/b21-13-
InChIKeyIHHMFJIABMRCIQ-BKUYFWCQSA-N
MW432.41 g/mol
LogP4.97
Rot. Bonds6

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

(4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19667405) has the molecular formula C24H17FN2O5 and a molecular weight of 432.41 g/mol. Its IUPAC name is (4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
PubChem CID19667405
Molecular FormulaC24H17FN2O5
Molecular Weight432.41 g/mol
Exact Mass432.11
IUPAC Name(4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
SMILESCc1cc(C2=N/C(=C\c3ccc(OCc4ccc(F)cc4)cc3)C(=O)O2)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H17FN2O5/c1-15-12-18(6-11-22(15)27(29)30)23-26-21(24(28)32-23)13-16-4-9-20(10-5-16)31-14-17-2-7-19(25)8-3-17/h2-13H,14H2,1H3/b21-13-
InChIKeyIHHMFJIABMRCIQ-BKUYFWCQSA-N
XLogP4.97
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667445
(4Z)-4-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667478
(4Z)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667395
(4Z)-2-(4-nitrophenyl)-4-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19665059
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19662365
4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 3893187
(4Z)-2-(4-methyl-3-nitrophenyl)-4-[[4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19673408
(4Z)-4-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 19664903
4-[(4-butoxyphenyl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 3615447
2-(4-chloro-3-nitrophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 2875276
(4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667735
(4Z)-2-(3-methyl-4-nitrophenyl)-4-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19667597

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one (CID 19667405) is (4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one is Cc1cc(C2=N/C(=C\c3ccc(OCc4ccc(F)cc4)cc3)C(=O)O2)ccc1[N+](=O)[O-].
What is the InChIKey of (4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is IHHMFJIABMRCIQ-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H17FN2O5/c1-15-12-18(6-11-22(15)27(29)30)23-26-21(24(28)32-23)13-16-4-9-20(10-5-16)31-14-17-2-7-19(25)8-3-17/h2-13H,14H2,1H3/b21-13-.
What are the key properties of (4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one?
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 432.41 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19667405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).