(4Z)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one

C20H15I2NO3 — CID 19667811

IUPAC(4Z)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
SMILESC=CCOc1c(I)cc(/C=C2\N=C(c3ccccc3C)OC2=O)cc1I
InChIInChI=1S/C20H15I2NO3/c1-3-8-25-18-15(21)9-13(10-16(18)22)11-17-20(24)26-19(23-17)14-7-5-4-6-12(14)2/h3-7,9-11H,1,8H2,2H3/b17-11-
InChIKeyGVKPNCCKYICYTA-BOPFTXTBSA-N
MW571.15 g/mol
LogP5.11
Rot. Bonds5

About (4Z)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one

(4Z)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one (PubChem CID 19667811) has the molecular formula C20H15I2NO3 and a molecular weight of 571.15 g/mol. Its IUPAC name is (4Z)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
PubChem CID19667811
Molecular FormulaC20H15I2NO3
Molecular Weight571.15 g/mol
Exact Mass570.91
IUPAC Name(4Z)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
SMILESC=CCOc1c(I)cc(/C=C2\N=C(c3ccccc3C)OC2=O)cc1I
InChIInChI=1S/C20H15I2NO3/c1-3-8-25-18-15(21)9-13(10-16(18)22)11-17-20(24)26-19(23-17)14-7-5-4-6-12(14)2/h3-7,9-11H,1,8H2,2H3/b17-11-
InChIKeyGVKPNCCKYICYTA-BOPFTXTBSA-N
XLogP5.11
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.15
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668160
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-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19671644
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19671087
(4Z)-2-(3-bromophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19669676
(4Z)-2-(2-methylphenyl)-4-[[4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 93051206
(4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668203
(4E)-4-[(4-iodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 20834643
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19674069
(4Z)-4-[(3,5-diiodo-4-propoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 19668795
(4Z)-4-[[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663247
(4Z)-2-(2-bromophenyl)-4-[[3,5-diiodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19669435

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one (CID 19667811) is (4Z)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one is C=CCOc1c(I)cc(/C=C2\N=C(c3ccccc3C)OC2=O)cc1I.
What is the InChIKey of (4Z)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is GVKPNCCKYICYTA-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H15I2NO3/c1-3-8-25-18-15(21)9-13(10-16(18)22)11-17-20(24)26-19(23-17)14-7-5-4-6-12(14)2/h3-7,9-11H,1,8H2,2H3/b17-11-.
What are the key properties of (4Z)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
(4Z)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 571.15 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19667811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).