ethyl 2-[4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate

C19H16INO7 — CID 1017130

IUPACethyl 2-[4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(I)cc(/C=C2/N=C(c3ccco3)OC2=O)cc1OC
InChIInChI=1S/C19H16INO7/c1-3-25-16(22)10-27-17-12(20)7-11(9-15(17)24-2)8-13-19(23)28-18(21-13)14-5-4-6-26-14/h4-9H,3,10H2,1-2H3/b13-8+
InChIKeyVCDHTTNDKNPAIU-MDWZMJQESA-N
MW497.24 g/mol
LogP3.18
Rot. Bonds7

About ethyl 2-[4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate

ethyl 2-[4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate (PubChem CID 1017130) has the molecular formula C19H16INO7 and a molecular weight of 497.24 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
PubChem CID1017130
Molecular FormulaC19H16INO7
Molecular Weight497.24 g/mol
Exact Mass497.00
IUPAC Nameethyl 2-[4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(I)cc(/C=C2/N=C(c3ccco3)OC2=O)cc1OC
InChIInChI=1S/C19H16INO7/c1-3-25-16(22)10-27-17-12(20)7-11(9-15(17)24-2)8-13-19(23)28-18(21-13)14-5-4-6-26-14/h4-9H,3,10H2,1-2H3/b13-8+
InChIKeyVCDHTTNDKNPAIU-MDWZMJQESA-N
XLogP3.18
TPSA96.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.24
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[2-ethoxy-4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-iodophenoxy]acetate
CID 1017117
ethyl 2-[2-iodo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19662144
[4-[[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
CID 3589004
ethyl 2-[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 19664324
(4Z)-2-(furan-2-yl)-4-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19663394
(4Z)-2-(furan-2-yl)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19663497
2-(furan-2-yl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5124809
ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19668137
4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 3735197
[4-[[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] acetate
CID 4606667
[4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] acetate
CID 6162634
ethyl 2-[2-chloro-6-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 979119

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate (CID 1017130) is ethyl 2-[4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate is CCOC(=O)COc1c(I)cc(/C=C2/N=C(c3ccco3)OC2=O)cc1OC.
What is the InChIKey of ethyl 2-[4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?
The InChIKey is VCDHTTNDKNPAIU-MDWZMJQESA-N. The full InChI is InChI=1S/C19H16INO7/c1-3-25-16(22)10-27-17-12(20)7-11(9-15(17)24-2)8-13-19(23)28-18(21-13)14-5-4-6-26-14/h4-9H,3,10H2,1-2H3/b13-8+.
What are the key properties of ethyl 2-[4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?
ethyl 2-[4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate has a molecular weight of 497.24 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate is sourced from PubChem (CID 1017130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).