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

C22H19ClINO4 — CID 19664233

IUPAC(4Z)-2-(2-chlorophenyl)-4-[[3-ethoxy-5-iodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
SMILESC=C(C)COc1c(I)cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)cc1OCC
InChIInChI=1S/C22H19ClINO4/c1-4-27-19-11-14(9-17(24)20(19)28-12-13(2)3)10-18-22(26)29-21(25-18)15-7-5-6-8-16(15)23/h5-11H,2,4,12H2,1,3H3/b18-10-
InChIKeyRBTJYJUMCMXYHY-ZDLGFXPLSA-N
MW523.75 g/mol
LogP5.64
Rot. Bonds7

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

(4Z)-2-(2-chlorophenyl)-4-[[3-ethoxy-5-iodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 19664233) has the molecular formula C22H19ClINO4 and a molecular weight of 523.75 g/mol. Its IUPAC name is (4Z)-2-(2-chlorophenyl)-4-[[3-ethoxy-5-iodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(2-chlorophenyl)-4-[[3-ethoxy-5-iodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
PubChem CID19664233
Molecular FormulaC22H19ClINO4
Molecular Weight523.75 g/mol
Exact Mass523.00
IUPAC Name(4Z)-2-(2-chlorophenyl)-4-[[3-ethoxy-5-iodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
SMILESC=C(C)COc1c(I)cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)cc1OCC
InChIInChI=1S/C22H19ClINO4/c1-4-27-19-11-14(9-17(24)20(19)28-12-13(2)3)10-18-22(26)29-21(25-18)15-7-5-6-8-16(15)23/h5-11H,2,4,12H2,1,3H3/b18-10-
InChIKeyRBTJYJUMCMXYHY-ZDLGFXPLSA-N
XLogP5.64
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.75
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-2-(2-bromophenyl)-4-[[3-chloro-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19669439
ethyl 2-[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 19664324
(4Z)-4-[[3-chloro-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663811
4-[[3-ethoxy-5-iodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 3121184
(4Z)-4-[[3-chloro-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 19670774
2-(2-fluorophenyl)-4-[[3-iodo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 2875345
(4Z)-2-(2-bromophenyl)-4-[[3,5-diiodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19669435
ethyl 2-[4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 19670380
ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19668137
(4Z)-4-[[3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668036
2-(2-chlorophenyl)-4-[[4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 2875248
(4Z)-2-(2-chloro-5-iodophenyl)-4-[[3-ethoxy-5-iodo-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19673789

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(2-chlorophenyl)-4-[[3-ethoxy-5-iodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(2-chlorophenyl)-4-[[3-ethoxy-5-iodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one (CID 19664233) is (4Z)-2-(2-chlorophenyl)-4-[[3-ethoxy-5-iodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(2-chlorophenyl)-4-[[3-ethoxy-5-iodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(2-chlorophenyl)-4-[[3-ethoxy-5-iodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one is C=C(C)COc1c(I)cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)cc1OCC.
What is the InChIKey of (4Z)-2-(2-chlorophenyl)-4-[[3-ethoxy-5-iodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is RBTJYJUMCMXYHY-ZDLGFXPLSA-N. The full InChI is InChI=1S/C22H19ClINO4/c1-4-27-19-11-14(9-17(24)20(19)28-12-13(2)3)10-18-22(26)29-21(25-18)15-7-5-6-8-16(15)23/h5-11H,2,4,12H2,1,3H3/b18-10-.
What are the key properties of (4Z)-2-(2-chlorophenyl)-4-[[3-ethoxy-5-iodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one?
(4Z)-2-(2-chlorophenyl)-4-[[3-ethoxy-5-iodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 523.75 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(2-chlorophenyl)-4-[[3-ethoxy-5-iodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19664233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).