(4E)-2-(3-fluorophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one

C19H16FNO5 — CID 1274161

IUPAC(4E)-2-(3-fluorophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2/N=C(c3cccc(F)c3)OC2=O)cc(OC)c1OC
InChIInChI=1S/C19H16FNO5/c1-23-15-8-11(9-16(24-2)17(15)25-3)7-14-19(22)26-18(21-14)12-5-4-6-13(20)10-12/h4-10H,1-3H3/b14-7+
InChIKeyZBOTZYBZSDEBSB-VGOFMYFVSA-N
MW357.34 g/mol
LogP3.20
Rot. Bonds5

About (4E)-2-(3-fluorophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one

(4E)-2-(3-fluorophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 1274161) has the molecular formula C19H16FNO5 and a molecular weight of 357.34 g/mol. Its IUPAC name is (4E)-2-(3-fluorophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(3-fluorophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID1274161
Molecular FormulaC19H16FNO5
Molecular Weight357.34 g/mol
Exact Mass357.10
IUPAC Name(4E)-2-(3-fluorophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2/N=C(c3cccc(F)c3)OC2=O)cc(OC)c1OC
InChIInChI=1S/C19H16FNO5/c1-23-15-8-11(9-16(24-2)17(15)25-3)7-14-19(22)26-18(21-14)12-5-4-6-13(20)10-12/h4-10H,1-3H3/b14-7+
InChIKeyZBOTZYBZSDEBSB-VGOFMYFVSA-N
XLogP3.20
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(3,4-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 3106048
2-(3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1218979
4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2875211
4-[(3,5-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2875250
(4Z)-4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 19665803
(4Z)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 19665821
(4E)-2-pyridin-4-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936738
(4Z)-4-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 19665843
(4Z)-2-(3-fluorophenyl)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 9313078
(4Z)-2-(2-fluorophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1270679
[4-[(Z)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzoate
CID 19666127
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 920256

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3-fluorophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(3-fluorophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 1274161) is (4E)-2-(3-fluorophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(3-fluorophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(3-fluorophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one is COc1cc(/C=C2/N=C(c3cccc(F)c3)OC2=O)cc(OC)c1OC.
What is the InChIKey of (4E)-2-(3-fluorophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is ZBOTZYBZSDEBSB-VGOFMYFVSA-N. The full InChI is InChI=1S/C19H16FNO5/c1-23-15-8-11(9-16(24-2)17(15)25-3)7-14-19(22)26-18(21-14)12-5-4-6-13(20)10-12/h4-10H,1-3H3/b14-7+.
What are the key properties of (4E)-2-(3-fluorophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(3-fluorophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 357.34 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3-fluorophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 1274161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).