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

C21H20FNO4 — CID 75460170

IUPAC(4E)-4-[(3-butoxy-4-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
SMILESCCCCOc1cc(/C=C2/N=C(c3ccccc3F)OC2=O)ccc1OC
InChIInChI=1S/C21H20FNO4/c1-3-4-11-26-19-13-14(9-10-18(19)25-2)12-17-21(24)27-20(23-17)15-7-5-6-8-16(15)22/h5-10,12-13H,3-4,11H2,1-2H3/b17-12+
InChIKeyYPZCEQLRPSVXMW-SFQUDFHCSA-N
MW369.39 g/mol
LogP4.36
Rot. Bonds7

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

(4E)-4-[(3-butoxy-4-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one (PubChem CID 75460170) has the molecular formula C21H20FNO4 and a molecular weight of 369.39 g/mol. Its IUPAC name is (4E)-4-[(3-butoxy-4-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-butoxy-4-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
PubChem CID75460170
Molecular FormulaC21H20FNO4
Molecular Weight369.39 g/mol
Exact Mass369.14
IUPAC Name(4E)-4-[(3-butoxy-4-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
SMILESCCCCOc1cc(/C=C2/N=C(c3ccccc3F)OC2=O)ccc1OC
InChIInChI=1S/C21H20FNO4/c1-3-4-11-26-19-13-14(9-10-18(19)25-2)12-17-21(24)27-20(23-17)15-7-5-6-8-16(15)22/h5-10,12-13H,3-4,11H2,1-2H3/b17-12+
InChIKeyYPZCEQLRPSVXMW-SFQUDFHCSA-N
XLogP4.36
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 3369007
4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 2875047
(4E)-2-(2-bromophenyl)-4-[(4-methoxy-3-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2199382
(4Z)-4-[(3-butoxy-4-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 9312672
2-(2-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3521639
(4Z)-2-(2-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6514653
2-(2-fluorophenyl)-4-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 2875008
(4E)-2-(2-fluorophenyl)-4-[(4-methoxy-3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937214
2-(2-fluorophenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3276360
(4Z)-2-(2-fluorophenyl)-4-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19668819
(4Z)-2-(2-fluorophenyl)-4-[[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 1008525
2-(2-iodophenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3629478

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-butoxy-4-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(3-butoxy-4-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one (CID 75460170) is (4E)-4-[(3-butoxy-4-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(3-butoxy-4-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(3-butoxy-4-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one is CCCCOc1cc(/C=C2/N=C(c3ccccc3F)OC2=O)ccc1OC.
What is the InChIKey of (4E)-4-[(3-butoxy-4-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one?
The InChIKey is YPZCEQLRPSVXMW-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H20FNO4/c1-3-4-11-26-19-13-14(9-10-18(19)25-2)12-17-21(24)27-20(23-17)15-7-5-6-8-16(15)22/h5-10,12-13H,3-4,11H2,1-2H3/b17-12+.
What are the key properties of (4E)-4-[(3-butoxy-4-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one?
(4E)-4-[(3-butoxy-4-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one has a molecular weight of 369.39 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-butoxy-4-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 75460170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).