4-[fluoro-(2-fluorophenyl)methoxy]-3,5-diiodobenzoic acid

C14H8F2I2O3 — CID 23450772

IUPAC4-[fluoro-(2-fluorophenyl)methoxy]-3,5-diiodobenzoic acid
SMILESO=C(O)c1cc(I)c(OC(F)c2ccccc2F)c(I)c1
InChIInChI=1S/C14H8F2I2O3/c15-9-4-2-1-3-8(9)13(16)21-12-10(17)5-7(14(19)20)6-11(12)18/h1-6,13H,(H,19,20)
InChIKeyKTHMVBHEXUJFRV-UHFFFAOYSA-N
MW516.02 g/mol
LogP4.78
Rot. Bonds4

About 4-[fluoro-(2-fluorophenyl)methoxy]-3,5-diiodobenzoic acid

4-[fluoro-(2-fluorophenyl)methoxy]-3,5-diiodobenzoic acid (PubChem CID 23450772) has the molecular formula C14H8F2I2O3 and a molecular weight of 516.02 g/mol. Its IUPAC name is 4-[fluoro-(2-fluorophenyl)methoxy]-3,5-diiodobenzoic acid.

Molecular Properties

Compound Name4-[fluoro-(2-fluorophenyl)methoxy]-3,5-diiodobenzoic acid
PubChem CID23450772
Molecular FormulaC14H8F2I2O3
Molecular Weight516.02 g/mol
Exact Mass515.85
IUPAC Name4-[fluoro-(2-fluorophenyl)methoxy]-3,5-diiodobenzoic acid
SMILESO=C(O)c1cc(I)c(OC(F)c2ccccc2F)c(I)c1
InChIInChI=1S/C14H8F2I2O3/c15-9-4-2-1-3-8(9)13(16)21-12-10(17)5-7(14(19)20)6-11(12)18/h1-6,13H,(H,19,20)
InChIKeyKTHMVBHEXUJFRV-UHFFFAOYSA-N
XLogP4.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.02
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-diiodo-4-phenoxybenzoic acid
CID 54460981
3,4-difluoro-5-iodobenzoic acid
CID 130053511
3-fluoro-4,5-diiodobenzoic acid
CID 130839523
4-ethoxy-3,5-diiodobenzoic acid
CID 91972425
2,2,3-trifluoro-3-(2-fluorophenyl)propanoic acid
CID 105478777
3,5-dibromo-4-[(2-fluorophenyl)methoxy]benzoic acid
CID 8707072
bis(2-fluorophenyl)methanol
CID 18424663
3,5-difluoro-4-(2-fluorophenyl)benzoic acid
CID 170919050
2,3-diamino-3-(2-fluorophenyl)propanoic acid
CID 116942285
3-fluoro-4-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 62710157
[3-(difluoromethoxy)phenyl]-(2-fluorophenyl)methanol
CID 115781698
4-fluoro-3-hydroxy-5-iodobenzoic acid
CID 118684762

Frequently Asked Questions

What is the IUPAC name of 4-[fluoro-(2-fluorophenyl)methoxy]-3,5-diiodobenzoic acid?
The IUPAC name of 4-[fluoro-(2-fluorophenyl)methoxy]-3,5-diiodobenzoic acid (CID 23450772) is 4-[fluoro-(2-fluorophenyl)methoxy]-3,5-diiodobenzoic acid.
What is the SMILES notation for 4-[fluoro-(2-fluorophenyl)methoxy]-3,5-diiodobenzoic acid?
The canonical SMILES for 4-[fluoro-(2-fluorophenyl)methoxy]-3,5-diiodobenzoic acid is O=C(O)c1cc(I)c(OC(F)c2ccccc2F)c(I)c1.
What is the InChIKey of 4-[fluoro-(2-fluorophenyl)methoxy]-3,5-diiodobenzoic acid?
The InChIKey is KTHMVBHEXUJFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F2I2O3/c15-9-4-2-1-3-8(9)13(16)21-12-10(17)5-7(14(19)20)6-11(12)18/h1-6,13H,(H,19,20).
What are the key properties of 4-[fluoro-(2-fluorophenyl)methoxy]-3,5-diiodobenzoic acid?
4-[fluoro-(2-fluorophenyl)methoxy]-3,5-diiodobenzoic acid has a molecular weight of 516.02 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[fluoro-(2-fluorophenyl)methoxy]-3,5-diiodobenzoic acid is sourced from PubChem (CID 23450772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).