(4Z)-4-[[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one

C22H15I2NO4 — CID 19663247

IUPAC(4Z)-4-[[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
SMILESCc1ccccc1COc1c(I)cc(/C=C2\N=C(c3ccco3)OC2=O)cc1I
InChIInChI=1S/C22H15I2NO4/c1-13-5-2-3-6-15(13)12-28-20-16(23)9-14(10-17(20)24)11-18-22(26)29-21(25-18)19-7-4-8-27-19/h2-11H,12H2,1H3/b18-11-
InChIKeyKTYCUOBVNRWERN-WQRHYEAKSA-N
MW611.17 g/mol
LogP5.72
Rot. Bonds5

About (4Z)-4-[[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one

(4Z)-4-[[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one (PubChem CID 19663247) has the molecular formula C22H15I2NO4 and a molecular weight of 611.17 g/mol. Its IUPAC name is (4Z)-4-[[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
PubChem CID19663247
Molecular FormulaC22H15I2NO4
Molecular Weight611.17 g/mol
Exact Mass610.91
IUPAC Name(4Z)-4-[[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
SMILESCc1ccccc1COc1c(I)cc(/C=C2\N=C(c3ccco3)OC2=O)cc1I
InChIInChI=1S/C22H15I2NO4/c1-13-5-2-3-6-15(13)12-28-20-16(23)9-14(10-17(20)24)11-18-22(26)29-21(25-18)19-7-4-8-27-19/h2-11H,12H2,1H3/b18-11-
InChIKeyKTYCUOBVNRWERN-WQRHYEAKSA-N
XLogP5.72
TPSA61.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.17
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663251
(4Z)-4-[[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19671687
(4Z)-4-[[4-[(3-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663366
(4Z)-4-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663654
(4Z)-2-(furan-2-yl)-4-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19663394
[4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] acetate
CID 6162634
[4-[[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] acetate
CID 4606667
(4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663543
(4Z)-2-(2-bromophenyl)-4-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19669262
(4Z)-4-[[3-bromo-4-[(2-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663383
ethyl 2-[4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 1017130
(4Z)-2-(4-bromophenyl)-4-[[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19662788

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one (CID 19663247) is (4Z)-4-[[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one is Cc1ccccc1COc1c(I)cc(/C=C2\N=C(c3ccco3)OC2=O)cc1I.
What is the InChIKey of (4Z)-4-[[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one?
The InChIKey is KTYCUOBVNRWERN-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H15I2NO4/c1-13-5-2-3-6-15(13)12-28-20-16(23)9-14(10-17(20)24)11-18-22(26)29-21(25-18)19-7-4-8-27-19/h2-11H,12H2,1H3/b18-11-.
What are the key properties of (4Z)-4-[[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one?
(4Z)-4-[[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one has a molecular weight of 611.17 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one is sourced from PubChem (CID 19663247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).