(4E)-2-(4-fluorophenyl)-4-[[3-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-1,3-oxazol-5-one

C28H24FNO5 — CID 2184929

IUPAC(4E)-2-(4-fluorophenyl)-4-[[3-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-1,3-oxazol-5-one
SMILESC=CCc1ccccc1OCCOc1ccc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cc1OC
InChIInChI=1S/C28H24FNO5/c1-3-6-20-7-4-5-8-24(20)33-15-16-34-25-14-9-19(18-26(25)32-2)17-23-28(31)35-27(30-23)21-10-12-22(29)13-11-21/h3-5,7-14,17-18H,1,6,15-16H2,2H3/b23-17+
InChIKeyBBWCYHNPQPLNKB-HAVVHWLPSA-N
MW473.50 g/mol
LogP5.37
Rot. Bonds10

About (4E)-2-(4-fluorophenyl)-4-[[3-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-1,3-oxazol-5-one

(4E)-2-(4-fluorophenyl)-4-[[3-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 2184929) has the molecular formula C28H24FNO5 and a molecular weight of 473.50 g/mol. Its IUPAC name is (4E)-2-(4-fluorophenyl)-4-[[3-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(4-fluorophenyl)-4-[[3-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-1,3-oxazol-5-one
PubChem CID2184929
Molecular FormulaC28H24FNO5
Molecular Weight473.50 g/mol
Exact Mass473.16
IUPAC Name(4E)-2-(4-fluorophenyl)-4-[[3-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-1,3-oxazol-5-one
SMILESC=CCc1ccccc1OCCOc1ccc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cc1OC
InChIInChI=1S/C28H24FNO5/c1-3-6-20-7-4-5-8-24(20)33-15-16-34-25-14-9-19(18-26(25)32-2)17-23-28(31)35-27(30-23)21-10-12-22(29)13-11-21/h3-5,7-14,17-18H,1,6,15-16H2,2H3/b23-17+
InChIKeyBBWCYHNPQPLNKB-HAVVHWLPSA-N
XLogP5.37
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.50
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3609992
(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 920418
(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 806042
methyl 2-[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 19669906
4-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2899712
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 94863352
4-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 2934023
(4Z)-4-[(4-butoxy-3-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 2199359
(4Z)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665485
(4E)-2-(4-ethoxyphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 75460195
[4-[(E)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylpropanoate
CID 1004743
(4Z)-2-(4-hexoxyphenyl)-4-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 170458914

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(4-fluorophenyl)-4-[[3-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(4-fluorophenyl)-4-[[3-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-1,3-oxazol-5-one (CID 2184929) is (4E)-2-(4-fluorophenyl)-4-[[3-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(4-fluorophenyl)-4-[[3-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(4-fluorophenyl)-4-[[3-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-1,3-oxazol-5-one is C=CCc1ccccc1OCCOc1ccc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cc1OC.
What is the InChIKey of (4E)-2-(4-fluorophenyl)-4-[[3-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is BBWCYHNPQPLNKB-HAVVHWLPSA-N. The full InChI is InChI=1S/C28H24FNO5/c1-3-6-20-7-4-5-8-24(20)33-15-16-34-25-14-9-19(18-26(25)32-2)17-23-28(31)35-27(30-23)21-10-12-22(29)13-11-21/h3-5,7-14,17-18H,1,6,15-16H2,2H3/b23-17+.
What are the key properties of (4E)-2-(4-fluorophenyl)-4-[[3-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-1,3-oxazol-5-one?
(4E)-2-(4-fluorophenyl)-4-[[3-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 473.50 g/mol, XLogP of 5.37, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-fluorophenyl)-4-[[3-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2184929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).