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

C20H17ClFNO4 — CID 4068062

IUPAC4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCCOc1cc(C=C2C(=O)ON=C2C)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C20H17ClFNO4/c1-3-25-18-10-14(8-16-12(2)23-27-20(16)24)9-17(21)19(18)26-11-13-4-6-15(22)7-5-13/h4-10H,3,11H2,1-2H3
InChIKeyMXKGUVIXYVTZKN-UHFFFAOYSA-N
MW389.81 g/mol
LogP4.77
Rot. Bonds6

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

4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one (PubChem CID 4068062) has the molecular formula C20H17ClFNO4 and a molecular weight of 389.81 g/mol. Its IUPAC name is 4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
PubChem CID4068062
Molecular FormulaC20H17ClFNO4
Molecular Weight389.81 g/mol
Exact Mass389.08
IUPAC Name4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCCOc1cc(C=C2C(=O)ON=C2C)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C20H17ClFNO4/c1-3-25-18-10-14(8-16-12(2)23-27-20(16)24)9-17(21)19(18)26-11-13-4-6-15(22)7-5-13/h4-10H,3,11H2,1-2H3
InChIKeyMXKGUVIXYVTZKN-UHFFFAOYSA-N
XLogP4.77
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.81
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 839746
(5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 1319896
(4Z)-2-(2-bromophenyl)-4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19669295
(5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377806
(4Z)-4-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 98471208
(4Z)-2-(3-bromo-4-iodophenyl)-4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19671175
(4Z)-4-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 126087962
(5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126026969
5-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1340694
(5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-phenylimidazolidine-2,4-dione
CID 126019229
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126088336
(4Z)-4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one
CID 19662362

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one?
The IUPAC name of 4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one (CID 4068062) is 4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one.
What is the SMILES notation for 4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one?
The canonical SMILES for 4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one is CCOc1cc(C=C2C(=O)ON=C2C)cc(Cl)c1OCc1ccc(F)cc1.
What is the InChIKey of 4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one?
The InChIKey is MXKGUVIXYVTZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO4/c1-3-25-18-10-14(8-16-12(2)23-27-20(16)24)9-17(21)19(18)26-11-13-4-6-15(22)7-5-13/h4-10H,3,11H2,1-2H3.
What are the key properties of 4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one?
4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one has a molecular weight of 389.81 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 4068062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).