(2R)-7-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid

C22H22ClF3O6 — CID 10162519

IUPAC(2R)-7-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid
SMILESC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)cc2O1
InChIInChI=1S/C22H22ClF3O6/c1-21(20(27)28)8-7-14-3-4-16(12-19(14)32-21)29-9-2-10-30-18-6-5-15(11-17(18)23)31-13-22(24,25)26/h3-6,11-12H,2,7-10,13H2,1H3,(H,27,28)/t21-/m1/s1
InChIKeyNYYTUEOWARPYTL-OAQYLSRUSA-N
MW474.86 g/mol
LogP5.30
Rot. Bonds9

About (2R)-7-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid

(2R)-7-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid (PubChem CID 10162519) has the molecular formula C22H22ClF3O6 and a molecular weight of 474.86 g/mol. Its IUPAC name is (2R)-7-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-7-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid
PubChem CID10162519
Molecular FormulaC22H22ClF3O6
Molecular Weight474.86 g/mol
Exact Mass474.11
IUPAC Name(2R)-7-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid
SMILESC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)cc2O1
InChIInChI=1S/C22H22ClF3O6/c1-21(20(27)28)8-7-14-3-4-16(12-19(14)32-21)29-9-2-10-30-18-6-5-15(11-17(18)23)31-13-22(24,25)26/h3-6,11-12H,2,7-10,13H2,1H3,(H,27,28)/t21-/m1/s1
InChIKeyNYYTUEOWARPYTL-OAQYLSRUSA-N
XLogP5.30
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.86
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-7-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid?
The IUPAC name of (2R)-7-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid (CID 10162519) is (2R)-7-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid.
What is the SMILES notation for (2R)-7-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid?
The canonical SMILES for (2R)-7-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid is C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)cc2O1.
What is the InChIKey of (2R)-7-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid?
The InChIKey is NYYTUEOWARPYTL-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H22ClF3O6/c1-21(20(27)28)8-7-14-3-4-16(12-19(14)32-21)29-9-2-10-30-18-6-5-15(11-17(18)23)31-13-22(24,25)26/h3-6,11-12H,2,7-10,13H2,1H3,(H,27,28)/t21-/m1/s1.
What are the key properties of (2R)-7-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid?
(2R)-7-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid has a molecular weight of 474.86 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid is sourced from PubChem (CID 10162519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).