ethyl 4-hydroxy-3-iodo-6-methyl-2-(trifluoromethyl)benzoate

C11H10F3IO3 — CID 134907693

IUPACethyl 4-hydroxy-3-iodo-6-methyl-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1c(C)cc(O)c(I)c1C(F)(F)F
InChIInChI=1S/C11H10F3IO3/c1-3-18-10(17)7-5(2)4-6(16)9(15)8(7)11(12,13)14/h4,16H,3H2,1-2H3
InChIKeyRIOFAVPMKHSPEI-UHFFFAOYSA-N
MW374.10 g/mol
LogP3.50
Rot. Bonds2

About ethyl 4-hydroxy-3-iodo-6-methyl-2-(trifluoromethyl)benzoate

ethyl 4-hydroxy-3-iodo-6-methyl-2-(trifluoromethyl)benzoate (PubChem CID 134907693) has the molecular formula C11H10F3IO3 and a molecular weight of 374.10 g/mol. Its IUPAC name is ethyl 4-hydroxy-3-iodo-6-methyl-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-hydroxy-3-iodo-6-methyl-2-(trifluoromethyl)benzoate
PubChem CID134907693
Molecular FormulaC11H10F3IO3
Molecular Weight374.10 g/mol
Exact Mass373.96
IUPAC Nameethyl 4-hydroxy-3-iodo-6-methyl-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1c(C)cc(O)c(I)c1C(F)(F)F
InChIInChI=1S/C11H10F3IO3/c1-3-18-10(17)7-5(2)4-6(16)9(15)8(7)11(12,13)14/h4,16H,3H2,1-2H3
InChIKeyRIOFAVPMKHSPEI-UHFFFAOYSA-N
XLogP3.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.10
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate
CID 159167019
ethyl 4-hydroxy-2,3-bis(trifluoromethyl)benzoate
CID 134639084
ethyl 3-chloro-2,6-bis(trifluoromethyl)benzoate
CID 167314000
ethyl 4-hydroxy-5-iodo-2-(trifluoromethyl)benzoate
CID 11068370
ethyl 4-iodo-2,3-bis(trifluoromethyl)benzoate
CID 134638565
ethyl 3-methyl-4,5-bis(trifluoromethyl)benzoate
CID 134614820
ethyl 2-ethoxy-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 68683222
diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate
CID 169437924
ethyl 4,5-difluoro-2-hydroxybenzoate
CID 18452909
ethyl 4-fluoro-2,6-diiodobenzoate
CID 131074372
ethyl 6-amino-2-iodo-3,4-dimethylbenzoate
CID 59883392
ethyl 4-iodo-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 11529435

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-3-iodo-6-methyl-2-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 4-hydroxy-3-iodo-6-methyl-2-(trifluoromethyl)benzoate (CID 134907693) is ethyl 4-hydroxy-3-iodo-6-methyl-2-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 4-hydroxy-3-iodo-6-methyl-2-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 4-hydroxy-3-iodo-6-methyl-2-(trifluoromethyl)benzoate is CCOC(=O)c1c(C)cc(O)c(I)c1C(F)(F)F.
What is the InChIKey of ethyl 4-hydroxy-3-iodo-6-methyl-2-(trifluoromethyl)benzoate?
The InChIKey is RIOFAVPMKHSPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3IO3/c1-3-18-10(17)7-5(2)4-6(16)9(15)8(7)11(12,13)14/h4,16H,3H2,1-2H3.
What are the key properties of ethyl 4-hydroxy-3-iodo-6-methyl-2-(trifluoromethyl)benzoate?
ethyl 4-hydroxy-3-iodo-6-methyl-2-(trifluoromethyl)benzoate has a molecular weight of 374.10 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-3-iodo-6-methyl-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 134907693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).