6-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C12H8F3IO4 — CID 58934724

IUPAC6-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCOc1cc2c(cc1I)C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C12H8F3IO4/c1-19-9-4-8-5(3-7(9)16)2-6(11(17)18)10(20-8)12(13,14)15/h2-4,10H,1H3,(H,17,18)
InChIKeyFTASVFPXYRAVGO-UHFFFAOYSA-N
MW400.09 g/mol
LogP3.09
Rot. Bonds2

About 6-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

6-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 58934724) has the molecular formula C12H8F3IO4 and a molecular weight of 400.09 g/mol. Its IUPAC name is 6-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID58934724
Molecular FormulaC12H8F3IO4
Molecular Weight400.09 g/mol
Exact Mass399.94
IUPAC Name6-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCOc1cc2c(cc1I)C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C12H8F3IO4/c1-19-9-4-8-5(3-7(9)16)2-6(11(17)18)10(20-8)12(13,14)15/h2-4,10H,1H3,(H,17,18)
InChIKeyFTASVFPXYRAVGO-UHFFFAOYSA-N
XLogP3.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.09
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 58934724) is 6-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is COc1cc2c(cc1I)C=C(C(=O)O)C(C(F)(F)F)O2.
What is the InChIKey of 6-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is FTASVFPXYRAVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3IO4/c1-19-9-4-8-5(3-7(9)16)2-6(11(17)18)10(20-8)12(13,14)15/h2-4,10H,1H3,(H,17,18).
What are the key properties of 6-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 400.09 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 58934724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).