7-phenoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

C17H13F3O4 — CID 22639021

IUPAC7-phenoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2ccc(Oc3ccccc3)cc2OC1C(F)(F)F
InChIInChI=1S/C17H13F3O4/c18-17(19,20)15-13(16(21)22)8-10-6-7-12(9-14(10)24-15)23-11-4-2-1-3-5-11/h1-7,9,13,15H,8H2,(H,21,22)
InChIKeyDYGADVXDYFMPIH-UHFFFAOYSA-N
MW338.28 g/mol
LogP4.05
Rot. Bonds3

About 7-phenoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

7-phenoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 22639021) has the molecular formula C17H13F3O4 and a molecular weight of 338.28 g/mol. Its IUPAC name is 7-phenoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name7-phenoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID22639021
Molecular FormulaC17H13F3O4
Molecular Weight338.28 g/mol
Exact Mass338.08
IUPAC Name7-phenoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2ccc(Oc3ccccc3)cc2OC1C(F)(F)F
InChIInChI=1S/C17H13F3O4/c18-17(19,20)15-13(16(21)22)8-10-6-7-12(9-14(10)24-15)23-11-4-2-1-3-5-11/h1-7,9,13,15H,8H2,(H,21,22)
InChIKeyDYGADVXDYFMPIH-UHFFFAOYSA-N
XLogP4.05
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 125449537
7-bromo-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638867
8-chloro-6-(4-chlorophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638892
6-chloro-7-(4-chloro-3-cyanophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639065
6-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638857
6-(4-fluorophenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638982
6-chloro-7-(2,4-dichlorothiophen-3-yl)oxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639060
6-sulfamoyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638889
6-chloro-7-[(4,6-dichloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639052
8-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638962
6-chloro-7-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638948
6-(3,3-dimethylbutanoyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639036

Frequently Asked Questions

What is the IUPAC name of 7-phenoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 7-phenoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 22639021) is 7-phenoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 7-phenoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 7-phenoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is O=C(O)C1Cc2ccc(Oc3ccccc3)cc2OC1C(F)(F)F.
What is the InChIKey of 7-phenoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is DYGADVXDYFMPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3O4/c18-17(19,20)15-13(16(21)22)8-10-6-7-12(9-14(10)24-15)23-11-4-2-1-3-5-11/h1-7,9,13,15H,8H2,(H,21,22).
What are the key properties of 7-phenoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
7-phenoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 338.28 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 22639021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).