(4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one

C21H19I2NO3 — CID 19668160

IUPAC(4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
SMILESCCC(C)Oc1c(I)cc(/C=C2\N=C(c3ccccc3C)OC2=O)cc1I
InChIInChI=1S/C21H19I2NO3/c1-4-13(3)26-19-16(22)9-14(10-17(19)23)11-18-21(25)27-20(24-18)15-8-6-5-7-12(15)2/h5-11,13H,4H2,1-3H3/b18-11-
InChIKeyQKRHFZCVGXRRMN-WQRHYEAKSA-N
MW587.20 g/mol
LogP5.73
Rot. Bonds5

About (4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one

(4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one (PubChem CID 19668160) has the molecular formula C21H19I2NO3 and a molecular weight of 587.20 g/mol. Its IUPAC name is (4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
PubChem CID19668160
Molecular FormulaC21H19I2NO3
Molecular Weight587.20 g/mol
Exact Mass586.95
IUPAC Name(4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
SMILESCCC(C)Oc1c(I)cc(/C=C2\N=C(c3ccccc3C)OC2=O)cc1I
InChIInChI=1S/C21H19I2NO3/c1-4-13(3)26-19-16(22)9-14(10-17(19)23)11-18-21(25)27-20(24-18)15-8-6-5-7-12(15)2/h5-11,13H,4H2,1-3H3/b18-11-
InChIKeyQKRHFZCVGXRRMN-WQRHYEAKSA-N
XLogP5.73
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.20
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667811
(4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663543
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-1,3-oxazol-5-one
CID 19671451
(4Z)-2-(2-chlorophenyl)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19664295
(4Z)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668103
(4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 19674422
ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19668137
(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
(4E)-4-[(4-iodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 20834643
(4Z)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668108
(4Z)-4-[(3,5-diiodo-4-propoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 19668795
(4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668203

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one (CID 19668160) is (4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one is CCC(C)Oc1c(I)cc(/C=C2\N=C(c3ccccc3C)OC2=O)cc1I.
What is the InChIKey of (4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is QKRHFZCVGXRRMN-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H19I2NO3/c1-4-13(3)26-19-16(22)9-14(10-17(19)23)11-18-21(25)27-20(24-18)15-8-6-5-7-12(15)2/h5-11,13H,4H2,1-3H3/b18-11-.
What are the key properties of (4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
(4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 587.20 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19668160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).