[(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-iodoalumanyl] 1,3-dioxo-2-benzofuran-5-carboxylate

C18H6AlIO10 — CID 163483270

IUPAC[(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-iodoalumanyl] 1,3-dioxo-2-benzofuran-5-carboxylate
SMILESO=C(O[Al](I)OC(=O)c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/2C9H4O5.Al.HI/c2*10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;;/h2*1-3H,(H,10,11);;1H/q;;+3;/p-3
InChIKeyCGJZUKZRWWGZRV-UHFFFAOYSA-K
MW536.12 g/mol
LogP1.74
Rot. Bonds4

About [(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-iodoalumanyl] 1,3-dioxo-2-benzofuran-5-carboxylate

[(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-iodoalumanyl] 1,3-dioxo-2-benzofuran-5-carboxylate (PubChem CID 163483270) has the molecular formula C18H6AlIO10 and a molecular weight of 536.12 g/mol. Its IUPAC name is [(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-iodoalumanyl] 1,3-dioxo-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Name[(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-iodoalumanyl] 1,3-dioxo-2-benzofuran-5-carboxylate
PubChem CID163483270
Molecular FormulaC18H6AlIO10
Molecular Weight536.12 g/mol
Exact Mass535.88
IUPAC Name[(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-iodoalumanyl] 1,3-dioxo-2-benzofuran-5-carboxylate
SMILESO=C(O[Al](I)OC(=O)c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/2C9H4O5.Al.HI/c2*10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;;/h2*1-3H,(H,10,11);;1H/q;;+3;/p-3
InChIKeyCGJZUKZRWWGZRV-UHFFFAOYSA-K
XLogP1.74
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.12
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoacetyl]-2-benzofuran-1,3-dione
CID 118399224
[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclobutyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 87175126
[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclohexyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 144631712
[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2,3,5,6-tetrafluorophenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 166171269
[4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclohexyl]cyclohexyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 178030655
potassium bis(1,3-dioxo-2-benzofuran-5-carboxylate)
CID 59303424
CID 174076604
CID 174076604
(1,3-dioxo-2-benzofuran-5-carbonyl)oxymethyl 1-methylidene-3-oxo-2-benzofuran-5-carboxylate
CID 118545018
2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 3-methylidene-1-oxo-2-benzofuran-5-carboxylate
CID 146653316
ethane;(4-hydroxyphenyl) 1,3-dioxo-2-benzofuran-5-carboxylate
CID 91132241
[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl] 3-methylidene-1-oxo-2-benzofuran-5-carboxylate
CID 89404579
[4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2,3,5-trimethylphenyl]-2,3,6-trimethylphenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 58003181

Frequently Asked Questions

What is the IUPAC name of [(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-iodoalumanyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The IUPAC name of [(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-iodoalumanyl] 1,3-dioxo-2-benzofuran-5-carboxylate (CID 163483270) is [(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-iodoalumanyl] 1,3-dioxo-2-benzofuran-5-carboxylate.
What is the SMILES notation for [(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-iodoalumanyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The canonical SMILES for [(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-iodoalumanyl] 1,3-dioxo-2-benzofuran-5-carboxylate is O=C(O[Al](I)OC(=O)c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of [(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-iodoalumanyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The InChIKey is CGJZUKZRWWGZRV-UHFFFAOYSA-K. The full InChI is InChI=1S/2C9H4O5.Al.HI/c2*10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;;/h2*1-3H,(H,10,11);;1H/q;;+3;/p-3.
What are the key properties of [(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-iodoalumanyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
[(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-iodoalumanyl] 1,3-dioxo-2-benzofuran-5-carboxylate has a molecular weight of 536.12 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-iodoalumanyl] 1,3-dioxo-2-benzofuran-5-carboxylate is sourced from PubChem (CID 163483270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).