[4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] propanoate

C21H18FNO6 — CID 1098966

IUPAC[4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] propanoate
SMILESCCC(=O)Oc1c(OC)cc(/C=C2/N=C(c3ccccc3F)OC2=O)cc1OC
InChIInChI=1S/C21H18FNO6/c1-4-18(24)28-19-16(26-2)10-12(11-17(19)27-3)9-15-21(25)29-20(23-15)13-7-5-6-8-14(13)22/h5-11H,4H2,1-3H3/b15-9+
InChIKeyMSOSVOHGIMEWOY-OQLLNIDSSA-N
MW399.37 g/mol
LogP3.50
Rot. Bonds6

About [4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] propanoate

[4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] propanoate (PubChem CID 1098966) has the molecular formula C21H18FNO6 and a molecular weight of 399.37 g/mol. Its IUPAC name is [4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] propanoate.

Molecular Properties

Compound Name[4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] propanoate
PubChem CID1098966
Molecular FormulaC21H18FNO6
Molecular Weight399.37 g/mol
Exact Mass399.11
IUPAC Name[4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] propanoate
SMILESCCC(=O)Oc1c(OC)cc(/C=C2/N=C(c3ccccc3F)OC2=O)cc1OC
InChIInChI=1S/C21H18FNO6/c1-4-18(24)28-19-16(26-2)10-12(11-17(19)27-3)9-15-21(25)29-20(23-15)13-7-5-6-8-14(13)22/h5-11H,4H2,1-3H3/b15-9+
InChIKeyMSOSVOHGIMEWOY-OQLLNIDSSA-N
XLogP3.50
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2,6-dimethoxy-4-[(Z)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] propanoate
CID 993923
(4Z)-2-(2-fluorophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1270679
[2-bromo-6-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19667824
[4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
CID 3983661
(4Z)-2-(2-fluorophenyl)-4-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19668819
[2,6-dimethoxy-4-[(E)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] propanoate
CID 1098975
[2-methoxy-5-[(Z)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] propanoate
CID 1206056
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
[2-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19667791
2-(2-fluorophenyl)-4-[[3-iodo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 2875345
[4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 4543787

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] propanoate?
The IUPAC name of [4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] propanoate (CID 1098966) is [4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] propanoate.
What is the SMILES notation for [4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] propanoate?
The canonical SMILES for [4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] propanoate is CCC(=O)Oc1c(OC)cc(/C=C2/N=C(c3ccccc3F)OC2=O)cc1OC.
What is the InChIKey of [4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] propanoate?
The InChIKey is MSOSVOHGIMEWOY-OQLLNIDSSA-N. The full InChI is InChI=1S/C21H18FNO6/c1-4-18(24)28-19-16(26-2)10-12(11-17(19)27-3)9-15-21(25)29-20(23-15)13-7-5-6-8-14(13)22/h5-11H,4H2,1-3H3/b15-9+.
What are the key properties of [4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] propanoate?
[4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] propanoate has a molecular weight of 399.37 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] propanoate is sourced from PubChem (CID 1098966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).