methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]-2-methoxybenzoate

C16H12F3IO3 — CID 90433663

IUPACmethyl 3-[2-iodo-5-(trifluoromethyl)phenyl]-2-methoxybenzoate
SMILESCOC(=O)c1cccc(-c2cc(C(F)(F)F)ccc2I)c1OC
InChIInChI=1S/C16H12F3IO3/c1-22-14-10(4-3-5-11(14)15(21)23-2)12-8-9(16(17,18)19)6-7-13(12)20/h3-8H,1-2H3
InChIKeyQTFJVQIINYLIFH-UHFFFAOYSA-N
MW436.17 g/mol
LogP4.77
Rot. Bonds3

About methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]-2-methoxybenzoate

methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]-2-methoxybenzoate (PubChem CID 90433663) has the molecular formula C16H12F3IO3 and a molecular weight of 436.17 g/mol. Its IUPAC name is methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[2-iodo-5-(trifluoromethyl)phenyl]-2-methoxybenzoate
PubChem CID90433663
Molecular FormulaC16H12F3IO3
Molecular Weight436.17 g/mol
Exact Mass435.98
IUPAC Namemethyl 3-[2-iodo-5-(trifluoromethyl)phenyl]-2-methoxybenzoate
SMILESCOC(=O)c1cccc(-c2cc(C(F)(F)F)ccc2I)c1OC
InChIInChI=1S/C16H12F3IO3/c1-22-14-10(4-3-5-11(14)15(21)23-2)12-8-9(16(17,18)19)6-7-13(12)20/h3-8H,1-2H3
InChIKeyQTFJVQIINYLIFH-UHFFFAOYSA-N
XLogP4.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.17
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
methyl 2-[3-(trifluoromethyl)phenyl]benzoate
CID 1393351
methyl 3-iodo-2-(trifluoromethyl)benzoate
CID 91882314
methyl 3-fluoro-4-iodo-2-methoxybenzoate
CID 98041703
methyl 3-fluoro-2-methoxy-5-(trifluoromethyl)benzoate
CID 164890888
1-iodo-2-(3-methylphenyl)-4-(trifluoromethyl)benzene
CID 170835758
methyl 3-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134630678
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
methyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134648235
3-(2-fluoro-4-methoxycarbonylphenyl)-2-methoxybenzoic acid
CID 53227906
methyl 2-fluoro-5-[3-(trifluoromethyl)phenyl]benzoate
CID 75488127
methyl 2-cyanato-4-(trifluoromethyl)benzoate;sulfane
CID 162161621

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]-2-methoxybenzoate?
The IUPAC name of methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]-2-methoxybenzoate (CID 90433663) is methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]-2-methoxybenzoate?
The canonical SMILES for methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]-2-methoxybenzoate is COC(=O)c1cccc(-c2cc(C(F)(F)F)ccc2I)c1OC.
What is the InChIKey of methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]-2-methoxybenzoate?
The InChIKey is QTFJVQIINYLIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3IO3/c1-22-14-10(4-3-5-11(14)15(21)23-2)12-8-9(16(17,18)19)6-7-13(12)20/h3-8H,1-2H3.
What are the key properties of methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]-2-methoxybenzoate?
methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]-2-methoxybenzoate has a molecular weight of 436.17 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]-2-methoxybenzoate is sourced from PubChem (CID 90433663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).