(4Z)-4-[[3-chloro-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one

C22H20ClNO4 — CID 19663811

IUPAC(4Z)-4-[[3-chloro-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESC=C(C)COc1c(Cl)cc(/C=C2\N=C(c3ccccc3)OC2=O)cc1OCC
InChIInChI=1S/C22H20ClNO4/c1-4-26-19-12-15(10-17(23)20(19)27-13-14(2)3)11-18-22(25)28-21(24-18)16-8-6-5-7-9-16/h5-12H,2,4,13H2,1,3H3/b18-11-
InChIKeyNVIORKKJRZBZRB-WQRHYEAKSA-N
MW397.86 g/mol
LogP5.04
Rot. Bonds7

About (4Z)-4-[[3-chloro-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one

(4Z)-4-[[3-chloro-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 19663811) has the molecular formula C22H20ClNO4 and a molecular weight of 397.86 g/mol. Its IUPAC name is (4Z)-4-[[3-chloro-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[3-chloro-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
PubChem CID19663811
Molecular FormulaC22H20ClNO4
Molecular Weight397.86 g/mol
Exact Mass397.11
IUPAC Name(4Z)-4-[[3-chloro-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESC=C(C)COc1c(Cl)cc(/C=C2\N=C(c3ccccc3)OC2=O)cc1OCC
InChIInChI=1S/C22H20ClNO4/c1-4-26-19-12-15(10-17(23)20(19)27-13-14(2)3)11-18-22(25)28-21(24-18)16-8-6-5-7-9-16/h5-12H,2,4,13H2,1,3H3/b18-11-
InChIKeyNVIORKKJRZBZRB-WQRHYEAKSA-N
XLogP5.04
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.86
LogP ≤ 55.04
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

(4Z)-4-[[3-chloro-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 19670774
(4Z)-2-(2-bromophenyl)-4-[[3-chloro-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19669439
(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-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665328
ethyl 2-[2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate
CID 71832592
(4Z)-2-(2-chlorophenyl)-4-[[3-ethoxy-5-iodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19664233
[2-chloro-6-ethoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19665621
methyl 2-[2-chloro-6-ethoxy-4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 71832583
methyl 2-[2-chloro-6-ethoxy-4-[(E)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 6488511
4-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 73325273
4-[[3-ethoxy-5-iodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 3121184
(4Z)-2-(2-bromophenyl)-4-[[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19669436

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3-chloro-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[3-chloro-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one (CID 19663811) is (4Z)-4-[[3-chloro-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[3-chloro-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[3-chloro-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one is C=C(C)COc1c(Cl)cc(/C=C2\N=C(c3ccccc3)OC2=O)cc1OCC.
What is the InChIKey of (4Z)-4-[[3-chloro-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The InChIKey is NVIORKKJRZBZRB-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H20ClNO4/c1-4-26-19-12-15(10-17(23)20(19)27-13-14(2)3)11-18-22(25)28-21(24-18)16-8-6-5-7-9-16/h5-12H,2,4,13H2,1,3H3/b18-11-.
What are the key properties of (4Z)-4-[[3-chloro-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?
(4Z)-4-[[3-chloro-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 397.86 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[3-chloro-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 19663811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).