7-(2-ethoxy-4-formylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C20H15F3O6 — CID 87889434

IUPAC7-(2-ethoxy-4-formylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCOc1cc(C=O)ccc1Oc1ccc2c(c1)OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C20H15F3O6/c1-2-27-17-7-11(10-24)3-6-15(17)28-13-5-4-12-8-14(19(25)26)18(20(21,22)23)29-16(12)9-13/h3-10,18H,2H2,1H3,(H,25,26)
InChIKeyVFMBHHOFSXUGAO-UHFFFAOYSA-N
MW408.33 g/mol
LogP4.48
Rot. Bonds6

About 7-(2-ethoxy-4-formylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

7-(2-ethoxy-4-formylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 87889434) has the molecular formula C20H15F3O6 and a molecular weight of 408.33 g/mol. Its IUPAC name is 7-(2-ethoxy-4-formylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name7-(2-ethoxy-4-formylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID87889434
Molecular FormulaC20H15F3O6
Molecular Weight408.33 g/mol
Exact Mass408.08
IUPAC Name7-(2-ethoxy-4-formylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCOc1cc(C=O)ccc1Oc1ccc2c(c1)OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C20H15F3O6/c1-2-27-17-7-11(10-24)3-6-15(17)28-13-5-4-12-8-14(19(25)26)18(20(21,22)23)29-16(12)9-13/h3-10,18H,2H2,1H3,(H,25,26)
InChIKeyVFMBHHOFSXUGAO-UHFFFAOYSA-N
XLogP4.48
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-7-(2,5-dimethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934688
6-chloro-7-(2-chloro-4-ethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11177988
6-ethyl-7-[(4-methylphenyl)methoxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934511
5-bromo-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934559
8-methyl-7-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934502
2-ethoxyphenol;8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 159544481
ethane;6-ethyl-7-hydroxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 142947320
4-(2-ethoxy-4-formylphenoxy)-3-methoxybenzaldehyde
CID 174408807
7-hexoxy-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 174486787
7-(4-bromo-2-fluorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11282763
6-chloro-7-(2,4-dichloro-6-methylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11430936
3-(2-ethoxy-4-formylphenoxy)propanoic acid
CID 28701161

Frequently Asked Questions

What is the IUPAC name of 7-(2-ethoxy-4-formylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 7-(2-ethoxy-4-formylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 87889434) is 7-(2-ethoxy-4-formylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 7-(2-ethoxy-4-formylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 7-(2-ethoxy-4-formylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CCOc1cc(C=O)ccc1Oc1ccc2c(c1)OC(C(F)(F)F)C(C(=O)O)=C2.
What is the InChIKey of 7-(2-ethoxy-4-formylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is VFMBHHOFSXUGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3O6/c1-2-27-17-7-11(10-24)3-6-15(17)28-13-5-4-12-8-14(19(25)26)18(20(21,22)23)29-16(12)9-13/h3-10,18H,2H2,1H3,(H,25,26).
What are the key properties of 7-(2-ethoxy-4-formylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
7-(2-ethoxy-4-formylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 408.33 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethoxy-4-formylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 87889434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).