(2S)-6-(2-phenylacetyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C19H13F3O4 — CID 54513165

IUPAC(2S)-6-(2-phenylacetyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(C(=O)Cc3ccccc3)ccc2O[C@@H]1C(F)(F)F
InChIInChI=1S/C19H13F3O4/c20-19(21,22)17-14(18(24)25)10-13-9-12(6-7-16(13)26-17)15(23)8-11-4-2-1-3-5-11/h1-7,9-10,17H,8H2,(H,24,25)/t17-/m0/s1
InChIKeyYKOKTKZEGDVFHJ-KRWDZBQOSA-N
MW362.30 g/mol
LogP3.90
Rot. Bonds4

About (2S)-6-(2-phenylacetyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

(2S)-6-(2-phenylacetyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 54513165) has the molecular formula C19H13F3O4 and a molecular weight of 362.30 g/mol. Its IUPAC name is (2S)-6-(2-phenylacetyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-(2-phenylacetyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID54513165
Molecular FormulaC19H13F3O4
Molecular Weight362.30 g/mol
Exact Mass362.08
IUPAC Name(2S)-6-(2-phenylacetyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(C(=O)Cc3ccccc3)ccc2O[C@@H]1C(F)(F)F
InChIInChI=1S/C19H13F3O4/c20-19(21,22)17-14(18(24)25)10-13-9-12(6-7-16(13)26-17)15(23)8-11-4-2-1-3-5-11/h1-7,9-10,17H,8H2,(H,24,25)/t17-/m0/s1
InChIKeyYKOKTKZEGDVFHJ-KRWDZBQOSA-N
XLogP3.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-(2-phenylacetyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of (2S)-6-(2-phenylacetyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 54513165) is (2S)-6-(2-phenylacetyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for (2S)-6-(2-phenylacetyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for (2S)-6-(2-phenylacetyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is O=C(O)C1=Cc2cc(C(=O)Cc3ccccc3)ccc2O[C@@H]1C(F)(F)F.
What is the InChIKey of (2S)-6-(2-phenylacetyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is YKOKTKZEGDVFHJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H13F3O4/c20-19(21,22)17-14(18(24)25)10-13-9-12(6-7-16(13)26-17)15(23)8-11-4-2-1-3-5-11/h1-7,9-10,17H,8H2,(H,24,25)/t17-/m0/s1.
What are the key properties of (2S)-6-(2-phenylacetyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
(2S)-6-(2-phenylacetyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 362.30 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(2-phenylacetyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 54513165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).