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

C19H16INO7 — CID 1017117

IUPACmethyl 2-[2-ethoxy-4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-iodophenoxy]acetate
SMILESCCOc1cc(/C=C2/N=C(c3ccco3)OC2=O)cc(I)c1OCC(=O)OC
InChIInChI=1S/C19H16INO7/c1-3-25-15-9-11(7-12(20)17(15)27-10-16(22)24-2)8-13-19(23)28-18(21-13)14-5-4-6-26-14/h4-9H,3,10H2,1-2H3/b13-8+
InChIKeySWGKWZVUTYUOPI-MDWZMJQESA-N
MW497.24 g/mol
LogP3.18
Rot. Bonds7

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

methyl 2-[2-ethoxy-4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-iodophenoxy]acetate (PubChem CID 1017117) has the molecular formula C19H16INO7 and a molecular weight of 497.24 g/mol. Its IUPAC name is methyl 2-[2-ethoxy-4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-iodophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-ethoxy-4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-iodophenoxy]acetate
PubChem CID1017117
Molecular FormulaC19H16INO7
Molecular Weight497.24 g/mol
Exact Mass497.00
IUPAC Namemethyl 2-[2-ethoxy-4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-iodophenoxy]acetate
SMILESCCOc1cc(/C=C2/N=C(c3ccco3)OC2=O)cc(I)c1OCC(=O)OC
InChIInChI=1S/C19H16INO7/c1-3-25-15-9-11(7-12(20)17(15)27-10-16(22)24-2)8-13-19(23)28-18(21-13)14-5-4-6-26-14/h4-9H,3,10H2,1-2H3/b13-8+
InChIKeySWGKWZVUTYUOPI-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 methyl 2-[2-ethoxy-4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-iodophenoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 1017130
methyl 2-[2-ethoxy-6-iodo-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19665689
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-iodo-6-methoxyphenyl] acetate
CID 3589004
[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
(4Z)-2-(furan-2-yl)-4-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19663394
ethyl 2-[2-iodo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19662144
ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19664666
(4Z)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663191
methyl 2-[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 19666610

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-ethoxy-4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-iodophenoxy]acetate?
The IUPAC name of methyl 2-[2-ethoxy-4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-iodophenoxy]acetate (CID 1017117) is methyl 2-[2-ethoxy-4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-iodophenoxy]acetate.
What is the SMILES notation for methyl 2-[2-ethoxy-4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-iodophenoxy]acetate?
The canonical SMILES for methyl 2-[2-ethoxy-4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-iodophenoxy]acetate is CCOc1cc(/C=C2/N=C(c3ccco3)OC2=O)cc(I)c1OCC(=O)OC.
What is the InChIKey of methyl 2-[2-ethoxy-4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-iodophenoxy]acetate?
The InChIKey is SWGKWZVUTYUOPI-MDWZMJQESA-N. The full InChI is InChI=1S/C19H16INO7/c1-3-25-15-9-11(7-12(20)17(15)27-10-16(22)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 methyl 2-[2-ethoxy-4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-iodophenoxy]acetate?
methyl 2-[2-ethoxy-4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-iodophenoxy]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 methyl 2-[2-ethoxy-4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-iodophenoxy]acetate is sourced from PubChem (CID 1017117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).