(2S)-7-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid

C21H20ClF3O6 — CID 70696489

IUPAC(2S)-7-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCc2ccc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)cc2O1
InChIInChI=1S/C21H20ClF3O6/c22-16-10-14(30-12-21(23,24)25)5-7-17(16)29-9-1-8-28-15-4-2-13-3-6-18(20(26)27)31-19(13)11-15/h2,4-5,7,10-11,18H,1,3,6,8-9,12H2,(H,26,27)/t18-/m0/s1
InChIKeyRPDQRDHGKSEOQI-SFHVURJKSA-N
MW460.83 g/mol
LogP4.91
Rot. Bonds9

About (2S)-7-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid

(2S)-7-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid (PubChem CID 70696489) has the molecular formula C21H20ClF3O6 and a molecular weight of 460.83 g/mol. Its IUPAC name is (2S)-7-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-7-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid
PubChem CID70696489
Molecular FormulaC21H20ClF3O6
Molecular Weight460.83 g/mol
Exact Mass460.09
IUPAC Name(2S)-7-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCc2ccc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)cc2O1
InChIInChI=1S/C21H20ClF3O6/c22-16-10-14(30-12-21(23,24)25)5-7-17(16)29-9-1-8-28-15-4-2-13-3-6-18(20(26)27)31-19(13)11-15/h2,4-5,7,10-11,18H,1,3,6,8-9,12H2,(H,26,27)/t18-/m0/s1
InChIKeyRPDQRDHGKSEOQI-SFHVURJKSA-N
XLogP4.91
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.83
LogP ≤ 54.91
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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Related Compounds

(S)-5-{3-[2-Chloro-4-(2,2,2-trifluoro-ethyl)-phenoxy]-propoxy}-2-ethyl-2,3-dihydro-benzofuran-2-carboxylic acid
CID 9981617
(R)-5-[3-(2-Chloro-4-trifluoromethoxy-phenoxy)-propoxy]-2-isopropyl-2,3-dihydro-benzofuran-2-carboxylic acid
CID 11248512
6-[3-(2-Chloro-4-trifluoromethoxy-phenoxy)-propoxy]-2-ethyl-2,3-dihydro-benzofuran-2-carboxylic acid
CID 11385663
(R)-7-[3-(2-Chloro-4-trifluoromethoxy-phenoxy)-propoxy]-2-ethyl-chroman-2-carboxylic acid
CID 9826186
5-{3-[2-Chloro-4-(2,2,2-trifluoro-ethoxy)-phenoxy]-propoxy}-2-methyl-2,3-dihydro-benzofuran-2-carboxylic acid
CID 9955922
5-[3-(2-Chloro-4-trifluoromethyl-phenoxy)-propoxy]-2-ethyl-2,3-dihydro-benzofuran-2-carboxylic acid
CID 9980930
(2R)-7-(3-(2-Chloro-4-tert-butylphenoxy)propoxy)-2-methylchromane-2-carboxylic Acid
CID 10113686
(2R)-7-(3-(2-Chloro-4-cyclopentylphenoxy)propoxy)-2-methylchromane-2-carboxylic Acid
CID 10114442
(R)-7-[3-(2-Chloro-4-isobutyl-phenoxy)-propoxy]-2-methyl-chroman-2-carboxylic acid
CID 10137693
(R)-7-[3-(2-Chloro-4-cyclohexyl-phenoxy)-propoxy]-2-ethyl-chroman-2-carboxylic acid
CID 10140233
7-[3-(2-Chloro-4-phenoxy-phenoxy)-propoxy]-2-methyl-chroman-2-carboxylic acid
CID 10162210
(R)-7-{3-[2-Chloro-4-(2,2,2-trifluoro-ethoxy)-phenoxy]-propoxy}-2-methyl-chroman-2-carboxylic acid
CID 10162519

Frequently Asked Questions

What is the IUPAC name of (2S)-7-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid?
The IUPAC name of (2S)-7-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid (CID 70696489) is (2S)-7-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid.
What is the SMILES notation for (2S)-7-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid?
The canonical SMILES for (2S)-7-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid is O=C(O)[C@@H]1CCc2ccc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)cc2O1.
What is the InChIKey of (2S)-7-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid?
The InChIKey is RPDQRDHGKSEOQI-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20ClF3O6/c22-16-10-14(30-12-21(23,24)25)5-7-17(16)29-9-1-8-28-15-4-2-13-3-6-18(20(26)27)31-19(13)11-15/h2,4-5,7,10-11,18H,1,3,6,8-9,12H2,(H,26,27)/t18-/m0/s1.
What are the key properties of (2S)-7-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid?
(2S)-7-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid has a molecular weight of 460.83 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid is sourced from PubChem (CID 70696489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).