2,2-difluoro-3-(furan-2-yl)-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoic acid

C14H8F2I2O6 — CID 156523170

IUPAC2,2-difluoro-3-(furan-2-yl)-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoic acid
SMILESO=C(OC(c1ccco1)C(F)(F)C(=O)O)c1cc(I)cc(I)c1O
InChIInChI=1S/C14H8F2I2O6/c15-14(16,13(21)22)11(9-2-1-3-23-9)24-12(20)7-4-6(17)5-8(18)10(7)19/h1-5,11,19H,(H,21,22)
InChIKeyYMBYZDFIGCPGQW-UHFFFAOYSA-N
MW564.02 g/mol
LogP3.81
Rot. Bonds5

About 2,2-difluoro-3-(furan-2-yl)-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoic acid

2,2-difluoro-3-(furan-2-yl)-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoic acid (PubChem CID 156523170) has the molecular formula C14H8F2I2O6 and a molecular weight of 564.02 g/mol. Its IUPAC name is 2,2-difluoro-3-(furan-2-yl)-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-(furan-2-yl)-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoic acid
PubChem CID156523170
Molecular FormulaC14H8F2I2O6
Molecular Weight564.02 g/mol
Exact Mass563.84
IUPAC Name2,2-difluoro-3-(furan-2-yl)-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoic acid
SMILESO=C(OC(c1ccco1)C(F)(F)C(=O)O)c1cc(I)cc(I)c1O
InChIInChI=1S/C14H8F2I2O6/c15-14(16,13(21)22)11(9-2-1-3-23-9)24-12(20)7-4-6(17)5-8(18)10(7)19/h1-5,11,19H,(H,21,22)
InChIKeyYMBYZDFIGCPGQW-UHFFFAOYSA-N
XLogP3.81
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.02
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-3-(furan-2-yl)-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(furan-2-yl)-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoic acid?
The IUPAC name of 2,2-difluoro-3-(furan-2-yl)-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoic acid (CID 156523170) is 2,2-difluoro-3-(furan-2-yl)-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoic acid.
What is the SMILES notation for 2,2-difluoro-3-(furan-2-yl)-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoic acid?
The canonical SMILES for 2,2-difluoro-3-(furan-2-yl)-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoic acid is O=C(OC(c1ccco1)C(F)(F)C(=O)O)c1cc(I)cc(I)c1O.
What is the InChIKey of 2,2-difluoro-3-(furan-2-yl)-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoic acid?
The InChIKey is YMBYZDFIGCPGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F2I2O6/c15-14(16,13(21)22)11(9-2-1-3-23-9)24-12(20)7-4-6(17)5-8(18)10(7)19/h1-5,11,19H,(H,21,22).
What are the key properties of 2,2-difluoro-3-(furan-2-yl)-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoic acid?
2,2-difluoro-3-(furan-2-yl)-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoic acid has a molecular weight of 564.02 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(furan-2-yl)-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoic acid is sourced from PubChem (CID 156523170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).