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

C17H12ClF3O4 — CID 22638866

IUPAC6-chloro-7-phenoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(Cl)c(Oc3ccccc3)cc2OC1C(F)(F)F
InChIInChI=1S/C17H12ClF3O4/c18-12-7-9-6-11(16(22)23)15(17(19,20)21)25-13(9)8-14(12)24-10-4-2-1-3-5-10/h1-5,7-8,11,15H,6H2,(H,22,23)
InChIKeyOAVOHRXOAQCVES-UHFFFAOYSA-N
MW372.73 g/mol
LogP4.70
Rot. Bonds3

About 6-chloro-7-phenoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

6-chloro-7-phenoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 22638866) has the molecular formula C17H12ClF3O4 and a molecular weight of 372.73 g/mol. Its IUPAC name is 6-chloro-7-phenoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-phenoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID22638866
Molecular FormulaC17H12ClF3O4
Molecular Weight372.73 g/mol
Exact Mass372.04
IUPAC Name6-chloro-7-phenoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(Cl)c(Oc3ccccc3)cc2OC1C(F)(F)F
InChIInChI=1S/C17H12ClF3O4/c18-12-7-9-6-11(16(22)23)15(17(19,20)21)25-13(9)8-14(12)24-10-4-2-1-3-5-10/h1-5,7-8,11,15H,6H2,(H,22,23)
InChIKeyOAVOHRXOAQCVES-UHFFFAOYSA-N
XLogP4.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.73
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-phenoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-7-phenoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 22638866) is 6-chloro-7-phenoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-7-phenoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-7-phenoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is O=C(O)C1Cc2cc(Cl)c(Oc3ccccc3)cc2OC1C(F)(F)F.
What is the InChIKey of 6-chloro-7-phenoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is OAVOHRXOAQCVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3O4/c18-12-7-9-6-11(16(22)23)15(17(19,20)21)25-13(9)8-14(12)24-10-4-2-1-3-5-10/h1-5,7-8,11,15H,6H2,(H,22,23).
What are the key properties of 6-chloro-7-phenoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
6-chloro-7-phenoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 372.73 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-phenoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 22638866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).