methyl (2E)-2-(4-iodo-3-methoxy-5-oxofuran-2-ylidene)propanoate

C9H9IO5 — CID 42625771

IUPACmethyl (2E)-2-(4-iodo-3-methoxy-5-oxofuran-2-ylidene)propanoate
SMILESCOC(=O)/C(C)=C1/OC(=O)C(I)=C1OC
InChIInChI=1S/C9H9IO5/c1-4(8(11)14-3)6-7(13-2)5(10)9(12)15-6/h1-3H3/b6-4+
InChIKeyCRWFSXNOBHCDLO-GQCTYLIASA-N
MW324.07 g/mol
LogP1.28
Rot. Bonds2

About methyl (2E)-2-(4-iodo-3-methoxy-5-oxofuran-2-ylidene)propanoate

methyl (2E)-2-(4-iodo-3-methoxy-5-oxofuran-2-ylidene)propanoate (PubChem CID 42625771) has the molecular formula C9H9IO5 and a molecular weight of 324.07 g/mol. Its IUPAC name is methyl (2E)-2-(4-iodo-3-methoxy-5-oxofuran-2-ylidene)propanoate.

Molecular Properties

Compound Namemethyl (2E)-2-(4-iodo-3-methoxy-5-oxofuran-2-ylidene)propanoate
PubChem CID42625771
Molecular FormulaC9H9IO5
Molecular Weight324.07 g/mol
Exact Mass323.95
IUPAC Namemethyl (2E)-2-(4-iodo-3-methoxy-5-oxofuran-2-ylidene)propanoate
SMILESCOC(=O)/C(C)=C1/OC(=O)C(I)=C1OC
InChIInChI=1S/C9H9IO5/c1-4(8(11)14-3)6-7(13-2)5(10)9(12)15-6/h1-3H3/b6-4+
InChIKeyCRWFSXNOBHCDLO-GQCTYLIASA-N
XLogP1.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.07
LogP ≤ 51.28
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

(5Z)-4-ethoxy-5-(iodomethylidene)-3-methylfuran-2-one
CID 102166722
methyl (2Z)-2-(3-methoxy-4-methyl-5-oxofuran-2-ylidene)acetate
CID 10631804
ethyl (2E)-2-(3-ethoxy-4-methyl-5-oxofuran-2-ylidene)acetate
CID 10846851
3,6-Dimethylfuro[3,2-b]furan-2,5-dione
CID 68026772
6-Iodo-3-methylfuro[3,2-b]furan-2,5-dione
CID 126511261
(2E)-2-(3-methoxy-4-methyl-5-oxofuran-2-ylidene)propanal
CID 144740933
3,6-dimethyl-2H-furo[3,2-b]furan-5-one
CID 145331546
4-Ethoxy-3-methyl-5-methylidenefuran-2-one
CID 10606974
3,4-Dimethoxy-5-propan-2-ylidenefuran-2-one
CID 14169202
methyl (2E)-2-(3-methoxy-5-oxofuran-2-ylidene)propanoate
CID 42625853
Methyl 2-(3-methoxy-4-methyl-5-oxofuran-2-ylidene)acetate
CID 85213113
ethyl (2Z)-2-(3-ethoxy-4-methyl-5-oxofuran-2-ylidene)acetate
CID 100961035

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(4-iodo-3-methoxy-5-oxofuran-2-ylidene)propanoate?
The IUPAC name of methyl (2E)-2-(4-iodo-3-methoxy-5-oxofuran-2-ylidene)propanoate (CID 42625771) is methyl (2E)-2-(4-iodo-3-methoxy-5-oxofuran-2-ylidene)propanoate.
What is the SMILES notation for methyl (2E)-2-(4-iodo-3-methoxy-5-oxofuran-2-ylidene)propanoate?
The canonical SMILES for methyl (2E)-2-(4-iodo-3-methoxy-5-oxofuran-2-ylidene)propanoate is COC(=O)/C(C)=C1/OC(=O)C(I)=C1OC.
What is the InChIKey of methyl (2E)-2-(4-iodo-3-methoxy-5-oxofuran-2-ylidene)propanoate?
The InChIKey is CRWFSXNOBHCDLO-GQCTYLIASA-N. The full InChI is InChI=1S/C9H9IO5/c1-4(8(11)14-3)6-7(13-2)5(10)9(12)15-6/h1-3H3/b6-4+.
What are the key properties of methyl (2E)-2-(4-iodo-3-methoxy-5-oxofuran-2-ylidene)propanoate?
methyl (2E)-2-(4-iodo-3-methoxy-5-oxofuran-2-ylidene)propanoate has a molecular weight of 324.07 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(4-iodo-3-methoxy-5-oxofuran-2-ylidene)propanoate is sourced from PubChem (CID 42625771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).