2-fluoro-3-(2-hydroxy-3-iodo-5-methylbenzoyl)oxy-2-methylpropanoic acid

C12H12FIO5 — CID 156523088

IUPAC2-fluoro-3-(2-hydroxy-3-iodo-5-methylbenzoyl)oxy-2-methylpropanoic acid
SMILESCc1cc(I)c(O)c(C(=O)OCC(C)(F)C(=O)O)c1
InChIInChI=1S/C12H12FIO5/c1-6-3-7(9(15)8(14)4-6)10(16)19-5-12(2,13)11(17)18/h3-4,15H,5H2,1-2H3,(H,17,18)
InChIKeyHFZNQGYOKLXBDO-UHFFFAOYSA-N
MW382.13 g/mol
LogP2.27
Rot. Bonds4

About 2-fluoro-3-(2-hydroxy-3-iodo-5-methylbenzoyl)oxy-2-methylpropanoic acid

2-fluoro-3-(2-hydroxy-3-iodo-5-methylbenzoyl)oxy-2-methylpropanoic acid (PubChem CID 156523088) has the molecular formula C12H12FIO5 and a molecular weight of 382.13 g/mol. Its IUPAC name is 2-fluoro-3-(2-hydroxy-3-iodo-5-methylbenzoyl)oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-fluoro-3-(2-hydroxy-3-iodo-5-methylbenzoyl)oxy-2-methylpropanoic acid
PubChem CID156523088
Molecular FormulaC12H12FIO5
Molecular Weight382.13 g/mol
Exact Mass381.97
IUPAC Name2-fluoro-3-(2-hydroxy-3-iodo-5-methylbenzoyl)oxy-2-methylpropanoic acid
SMILESCc1cc(I)c(O)c(C(=O)OCC(C)(F)C(=O)O)c1
InChIInChI=1S/C12H12FIO5/c1-6-3-7(9(15)8(14)4-6)10(16)19-5-12(2,13)11(17)18/h3-4,15H,5H2,1-2H3,(H,17,18)
InChIKeyHFZNQGYOKLXBDO-UHFFFAOYSA-N
XLogP2.27
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.13
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexyl-2-fluoro-3-(2-hydroxy-3-iodo-5-methylbenzoyl)oxy-2-methylpropanoic acid
CID 156523047
1-(2-hydroxy-3-iodo-5-methylphenyl)ethanone
CID 15495651
2,6-diiodo-4-methylphenol
CID 4541084
1,1-difluoro-2-[3-iodo-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxybenzoyl]oxyethanesulfonic acid
CID 176755617
[2-methyl-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropyl] 2-hydroxy-3,5-diiodobenzoate
CID 162509531
benzyl 5-[3,5-bis(4-hydroxy-3,5-diiodophenyl)-3-(4-hydroxy-3-iodo-5-methylphenyl)pentyl]-2-hydroxy-3-iodobenzoate
CID 134270988
2,2-difluoro-3-hydroxy-3-methyl-4-(2,3,5-triiodobenzoyl)oxybutanoate
CID 164747107
ethyl 4-hydroxy-5-iodo-2-(trifluoromethyl)benzoate
CID 11068370
(2,2-difluoro-4-methyl-1-oxo-1-propoxypentan-3-yl) 3-iodo-2,5-dimethylbenzoate
CID 156523095
methyl 2-hydroxy-3,5-diiodobenzoate
CID 3695482
1,1-difluoro-2-(5-hydroxy-2,4-diiodobenzoyl)oxyethanesulfonic acid
CID 176755639
ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(2-hydroxy-3-iodo-5-methylbenzoyl)oxy-2-methylpropanoic acid?
The IUPAC name of 2-fluoro-3-(2-hydroxy-3-iodo-5-methylbenzoyl)oxy-2-methylpropanoic acid (CID 156523088) is 2-fluoro-3-(2-hydroxy-3-iodo-5-methylbenzoyl)oxy-2-methylpropanoic acid.
What is the SMILES notation for 2-fluoro-3-(2-hydroxy-3-iodo-5-methylbenzoyl)oxy-2-methylpropanoic acid?
The canonical SMILES for 2-fluoro-3-(2-hydroxy-3-iodo-5-methylbenzoyl)oxy-2-methylpropanoic acid is Cc1cc(I)c(O)c(C(=O)OCC(C)(F)C(=O)O)c1.
What is the InChIKey of 2-fluoro-3-(2-hydroxy-3-iodo-5-methylbenzoyl)oxy-2-methylpropanoic acid?
The InChIKey is HFZNQGYOKLXBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FIO5/c1-6-3-7(9(15)8(14)4-6)10(16)19-5-12(2,13)11(17)18/h3-4,15H,5H2,1-2H3,(H,17,18).
What are the key properties of 2-fluoro-3-(2-hydroxy-3-iodo-5-methylbenzoyl)oxy-2-methylpropanoic acid?
2-fluoro-3-(2-hydroxy-3-iodo-5-methylbenzoyl)oxy-2-methylpropanoic acid has a molecular weight of 382.13 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(2-hydroxy-3-iodo-5-methylbenzoyl)oxy-2-methylpropanoic acid is sourced from PubChem (CID 156523088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).