7-(2,2-dimethylpropoxy)-6-(iodomethyl)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C18H20F3IO4 — CID 89341843

IUPAC7-(2,2-dimethylpropoxy)-6-(iodomethyl)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCc1c2c(cc(CI)c1OCC(C)(C)C)C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C18H20F3IO4/c1-9-13(25-8-17(2,3)4)11(7-22)5-10-6-12(16(23)24)15(18(19,20)21)26-14(9)10/h5-6,15H,7-8H2,1-4H3,(H,23,24)
InChIKeyWXIDVWQGFQPVIJ-UHFFFAOYSA-N
MW484.25 g/mol
LogP5.15
Rot. Bonds4

About 7-(2,2-dimethylpropoxy)-6-(iodomethyl)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

7-(2,2-dimethylpropoxy)-6-(iodomethyl)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 89341843) has the molecular formula C18H20F3IO4 and a molecular weight of 484.25 g/mol. Its IUPAC name is 7-(2,2-dimethylpropoxy)-6-(iodomethyl)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name7-(2,2-dimethylpropoxy)-6-(iodomethyl)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID89341843
Molecular FormulaC18H20F3IO4
Molecular Weight484.25 g/mol
Exact Mass484.04
IUPAC Name7-(2,2-dimethylpropoxy)-6-(iodomethyl)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCc1c2c(cc(CI)c1OCC(C)(C)C)C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C18H20F3IO4/c1-9-13(25-8-17(2,3)4)11(7-22)5-10-6-12(16(23)24)15(18(19,20)21)26-14(9)10/h5-6,15H,7-8H2,1-4H3,(H,23,24)
InChIKeyWXIDVWQGFQPVIJ-UHFFFAOYSA-N
XLogP5.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.25
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethylpropoxy)-6-(iodomethyl)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 7-(2,2-dimethylpropoxy)-6-(iodomethyl)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 89341843) is 7-(2,2-dimethylpropoxy)-6-(iodomethyl)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 7-(2,2-dimethylpropoxy)-6-(iodomethyl)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 7-(2,2-dimethylpropoxy)-6-(iodomethyl)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is Cc1c2c(cc(CI)c1OCC(C)(C)C)C=C(C(=O)O)C(C(F)(F)F)O2.
What is the InChIKey of 7-(2,2-dimethylpropoxy)-6-(iodomethyl)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is WXIDVWQGFQPVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3IO4/c1-9-13(25-8-17(2,3)4)11(7-22)5-10-6-12(16(23)24)15(18(19,20)21)26-14(9)10/h5-6,15H,7-8H2,1-4H3,(H,23,24).
What are the key properties of 7-(2,2-dimethylpropoxy)-6-(iodomethyl)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
7-(2,2-dimethylpropoxy)-6-(iodomethyl)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 484.25 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-dimethylpropoxy)-6-(iodomethyl)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 89341843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).