2-[2,6-diiodo-4-(2-methyl-1-benzofuran-3-carbonyl)phenoxy]acetic acid

C18H12I2O5 — CID 10918755

IUPAC2-[2,6-diiodo-4-(2-methyl-1-benzofuran-3-carbonyl)phenoxy]acetic acid
SMILESCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC(=O)O)c(I)c1
InChIInChI=1S/C18H12I2O5/c1-9-16(11-4-2-3-5-14(11)25-9)17(23)10-6-12(19)18(13(20)7-10)24-8-15(21)22/h2-7H,8H2,1H3,(H,21,22)
InChIKeyLCTMPMFLXABADB-UHFFFAOYSA-N
MW562.10 g/mol
LogP4.64
Rot. Bonds5

About 2-[2,6-diiodo-4-(2-methyl-1-benzofuran-3-carbonyl)phenoxy]acetic acid

2-[2,6-diiodo-4-(2-methyl-1-benzofuran-3-carbonyl)phenoxy]acetic acid (PubChem CID 10918755) has the molecular formula C18H12I2O5 and a molecular weight of 562.10 g/mol. Its IUPAC name is 2-[2,6-diiodo-4-(2-methyl-1-benzofuran-3-carbonyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,6-diiodo-4-(2-methyl-1-benzofuran-3-carbonyl)phenoxy]acetic acid
PubChem CID10918755
Molecular FormulaC18H12I2O5
Molecular Weight562.10 g/mol
Exact Mass561.88
IUPAC Name2-[2,6-diiodo-4-(2-methyl-1-benzofuran-3-carbonyl)phenoxy]acetic acid
SMILESCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC(=O)O)c(I)c1
InChIInChI=1S/C18H12I2O5/c1-9-16(11-4-2-3-5-14(11)25-9)17(23)10-6-12(19)18(13(20)7-10)24-8-15(21)22/h2-7H,8H2,1H3,(H,21,22)
InChIKeyLCTMPMFLXABADB-UHFFFAOYSA-N
XLogP4.64
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.10
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-diiodo-4-(2-methyl-1-benzofuran-3-carbonyl)phenoxy]acetic acid?
The IUPAC name of 2-[2,6-diiodo-4-(2-methyl-1-benzofuran-3-carbonyl)phenoxy]acetic acid (CID 10918755) is 2-[2,6-diiodo-4-(2-methyl-1-benzofuran-3-carbonyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2,6-diiodo-4-(2-methyl-1-benzofuran-3-carbonyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2,6-diiodo-4-(2-methyl-1-benzofuran-3-carbonyl)phenoxy]acetic acid is Cc1oc2ccccc2c1C(=O)c1cc(I)c(OCC(=O)O)c(I)c1.
What is the InChIKey of 2-[2,6-diiodo-4-(2-methyl-1-benzofuran-3-carbonyl)phenoxy]acetic acid?
The InChIKey is LCTMPMFLXABADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12I2O5/c1-9-16(11-4-2-3-5-14(11)25-9)17(23)10-6-12(19)18(13(20)7-10)24-8-15(21)22/h2-7H,8H2,1H3,(H,21,22).
What are the key properties of 2-[2,6-diiodo-4-(2-methyl-1-benzofuran-3-carbonyl)phenoxy]acetic acid?
2-[2,6-diiodo-4-(2-methyl-1-benzofuran-3-carbonyl)phenoxy]acetic acid has a molecular weight of 562.10 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-diiodo-4-(2-methyl-1-benzofuran-3-carbonyl)phenoxy]acetic acid is sourced from PubChem (CID 10918755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).