(4E)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one

C20H15ClFNO4 — CID 2199388

IUPAC(4E)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
SMILESC=CCOc1c(Cl)cc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cc1OC
InChIInChI=1S/C20H15ClFNO4/c1-3-8-26-18-15(21)9-12(11-17(18)25-2)10-16-20(24)27-19(23-16)13-4-6-14(22)7-5-13/h3-7,9-11H,1,8H2,2H3/b16-10+
InChIKeyXSLZZIPOACMMBO-MHWRWJLKSA-N
MW387.79 g/mol
LogP4.40
Rot. Bonds6

About (4E)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one

(4E)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one (PubChem CID 2199388) has the molecular formula C20H15ClFNO4 and a molecular weight of 387.79 g/mol. Its IUPAC name is (4E)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
PubChem CID2199388
Molecular FormulaC20H15ClFNO4
Molecular Weight387.79 g/mol
Exact Mass387.07
IUPAC Name(4E)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
SMILESC=CCOc1c(Cl)cc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cc1OC
InChIInChI=1S/C20H15ClFNO4/c1-3-8-26-18-15(21)9-12(11-17(18)25-2)10-16-20(24)27-19(23-16)13-4-6-14(22)7-5-13/h3-7,9-11H,1,8H2,2H3/b16-10+
InChIKeyXSLZZIPOACMMBO-MHWRWJLKSA-N
XLogP4.40
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.79
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4E)-2-(4-bromophenyl)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2203769
(4Z)-4-[[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 19669931
(4Z)-2-(4-bromophenyl)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19662825
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19671089
4-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 3451091
(4Z)-4-[[3-chloro-5-methoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665663
4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 2875433
(4Z)-2-(4-fluorophenyl)-4-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19669970
4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2875211
(4Z)-4-[[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19662047
(4Z)-4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 19665803
methyl 2-[2-chloro-6-ethoxy-4-[(E)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 6488511

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one (CID 2199388) is (4E)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one is C=CCOc1c(Cl)cc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cc1OC.
What is the InChIKey of (4E)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?
The InChIKey is XSLZZIPOACMMBO-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H15ClFNO4/c1-3-8-26-18-15(21)9-12(11-17(18)25-2)10-16-20(24)27-19(23-16)13-4-6-14(22)7-5-13/h3-7,9-11H,1,8H2,2H3/b16-10+.
What are the key properties of (4E)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?
(4E)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one has a molecular weight of 387.79 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 2199388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).