6-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

C19H13F3O3 — CID 22638857

IUPAC6-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(C#Cc3ccccc3)ccc2OC1C(F)(F)F
InChIInChI=1S/C19H13F3O3/c20-19(21,22)17-15(18(23)24)11-14-10-13(8-9-16(14)25-17)7-6-12-4-2-1-3-5-12/h1-5,8-10,15,17H,11H2,(H,23,24)
InChIKeyZSGGRQPMYPUBIM-UHFFFAOYSA-N
MW346.30 g/mol
LogP3.65
Rot. Bonds1

About 6-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

6-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 22638857) has the molecular formula C19H13F3O3 and a molecular weight of 346.30 g/mol. Its IUPAC name is 6-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID22638857
Molecular FormulaC19H13F3O3
Molecular Weight346.30 g/mol
Exact Mass346.08
IUPAC Name6-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(C#Cc3ccccc3)ccc2OC1C(F)(F)F
InChIInChI=1S/C19H13F3O3/c20-19(21,22)17-15(18(23)24)11-14-10-13(8-9-16(14)25-17)7-6-12-4-2-1-3-5-12/h1-5,8-10,15,17H,11H2,(H,23,24)
InChIKeyZSGGRQPMYPUBIM-UHFFFAOYSA-N
XLogP3.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 22638857) is 6-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is O=C(O)C1Cc2cc(C#Cc3ccccc3)ccc2OC1C(F)(F)F.
What is the InChIKey of 6-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is ZSGGRQPMYPUBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3O3/c20-19(21,22)17-15(18(23)24)11-14-10-13(8-9-16(14)25-17)7-6-12-4-2-1-3-5-12/h1-5,8-10,15,17H,11H2,(H,23,24).
What are the key properties of 6-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
6-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 346.30 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 22638857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).