2-benzofuran-1,3-dione;3-ethenyl-4-[(Z)-prop-1-enyl]furan-2,5-dione;methyliodanuidylmethane

C19H18IO6- — CID 154693342

IUPAC2-benzofuran-1,3-dione;3-ethenyl-4-[(Z)-prop-1-enyl]furan-2,5-dione;methyliodanuidylmethane
SMILESC=CC1=C(/C=C\C)C(=O)OC1=O.C[I-]C.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C9H8O3.C8H4O3.C2H6I/c1-3-5-7-6(4-2)8(10)12-9(7)11;9-7-5-3-1-2-4-6(5)8(10)11-7;1-3-2/h3-5H,2H2,1H3;1-4H;1-2H3/q;;-1/b5-3-;;
InChIKeyUAGFBGKOEHGEHL-ORIPCLHRSA-N
MW469.25 g/mol
LogP-0.54
Rot. Bonds2

About 2-benzofuran-1,3-dione;3-ethenyl-4-[(Z)-prop-1-enyl]furan-2,5-dione;methyliodanuidylmethane

2-benzofuran-1,3-dione;3-ethenyl-4-[(Z)-prop-1-enyl]furan-2,5-dione;methyliodanuidylmethane (PubChem CID 154693342) has the molecular formula C19H18IO6- and a molecular weight of 469.25 g/mol. Its IUPAC name is 2-benzofuran-1,3-dione;3-ethenyl-4-[(Z)-prop-1-enyl]furan-2,5-dione;methyliodanuidylmethane.

Molecular Properties

Compound Name2-benzofuran-1,3-dione;3-ethenyl-4-[(Z)-prop-1-enyl]furan-2,5-dione;methyliodanuidylmethane
PubChem CID154693342
Molecular FormulaC19H18IO6-
Molecular Weight469.25 g/mol
Exact Mass469.02
IUPAC Name2-benzofuran-1,3-dione;3-ethenyl-4-[(Z)-prop-1-enyl]furan-2,5-dione;methyliodanuidylmethane
SMILESC=CC1=C(/C=C\C)C(=O)OC1=O.C[I-]C.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C9H8O3.C8H4O3.C2H6I/c1-3-5-7-6(4-2)8(10)12-9(7)11;9-7-5-3-1-2-4-6(5)8(10)11-7;1-3-2/h3-5H,2H2,1H3;1-4H;1-2H3/q;;-1/b5-3-;;
InChIKeyUAGFBGKOEHGEHL-ORIPCLHRSA-N
XLogP-0.54
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.25
LogP ≤ 5-0.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzofuran-1,3-dione;3-ethenyl-4-[(Z)-prop-1-enyl]furan-2,5-dione;methyliodanuidylmethane?
The IUPAC name of 2-benzofuran-1,3-dione;3-ethenyl-4-[(Z)-prop-1-enyl]furan-2,5-dione;methyliodanuidylmethane (CID 154693342) is 2-benzofuran-1,3-dione;3-ethenyl-4-[(Z)-prop-1-enyl]furan-2,5-dione;methyliodanuidylmethane.
What is the SMILES notation for 2-benzofuran-1,3-dione;3-ethenyl-4-[(Z)-prop-1-enyl]furan-2,5-dione;methyliodanuidylmethane?
The canonical SMILES for 2-benzofuran-1,3-dione;3-ethenyl-4-[(Z)-prop-1-enyl]furan-2,5-dione;methyliodanuidylmethane is C=CC1=C(/C=C\C)C(=O)OC1=O.C[I-]C.O=C1OC(=O)c2ccccc21.
What is the InChIKey of 2-benzofuran-1,3-dione;3-ethenyl-4-[(Z)-prop-1-enyl]furan-2,5-dione;methyliodanuidylmethane?
The InChIKey is UAGFBGKOEHGEHL-ORIPCLHRSA-N. The full InChI is InChI=1S/C9H8O3.C8H4O3.C2H6I/c1-3-5-7-6(4-2)8(10)12-9(7)11;9-7-5-3-1-2-4-6(5)8(10)11-7;1-3-2/h3-5H,2H2,1H3;1-4H;1-2H3/q;;-1/b5-3-;;.
What are the key properties of 2-benzofuran-1,3-dione;3-ethenyl-4-[(Z)-prop-1-enyl]furan-2,5-dione;methyliodanuidylmethane?
2-benzofuran-1,3-dione;3-ethenyl-4-[(Z)-prop-1-enyl]furan-2,5-dione;methyliodanuidylmethane has a molecular weight of 469.25 g/mol, XLogP of -0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzofuran-1,3-dione;3-ethenyl-4-[(Z)-prop-1-enyl]furan-2,5-dione;methyliodanuidylmethane is sourced from PubChem (CID 154693342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).