(2S)-2-ethyl-5-[3-[4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-3H-1-benzofuran-2-carboxylic acid

C22H23F3O6 — CID 11339649

IUPAC(2S)-2-ethyl-5-[3-[4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-3H-1-benzofuran-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)Cc2cc(OCCCOc3ccc(OCC(F)(F)F)cc3)ccc2O1
InChIInChI=1S/C22H23F3O6/c1-2-21(20(26)27)13-15-12-18(8-9-19(15)31-21)29-11-3-10-28-16-4-6-17(7-5-16)30-14-22(23,24)25/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,26,27)/t21-/m0/s1
InChIKeyFCBSMBVOWOVEBM-NRFANRHFSA-N
MW440.41 g/mol
LogP4.64
Rot. Bonds10

About (2S)-2-ethyl-5-[3-[4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-3H-1-benzofuran-2-carboxylic acid

(2S)-2-ethyl-5-[3-[4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-3H-1-benzofuran-2-carboxylic acid (PubChem CID 11339649) has the molecular formula C22H23F3O6 and a molecular weight of 440.41 g/mol. Its IUPAC name is (2S)-2-ethyl-5-[3-[4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-3H-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-ethyl-5-[3-[4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-3H-1-benzofuran-2-carboxylic acid
PubChem CID11339649
Molecular FormulaC22H23F3O6
Molecular Weight440.41 g/mol
Exact Mass440.14
IUPAC Name(2S)-2-ethyl-5-[3-[4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-3H-1-benzofuran-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)Cc2cc(OCCCOc3ccc(OCC(F)(F)F)cc3)ccc2O1
InChIInChI=1S/C22H23F3O6/c1-2-21(20(26)27)13-15-12-18(8-9-19(15)31-21)29-11-3-10-28-16-4-6-17(7-5-16)30-14-22(23,24)25/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,26,27)/t21-/m0/s1
InChIKeyFCBSMBVOWOVEBM-NRFANRHFSA-N
XLogP4.64
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 54.64
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 (2S)-2-ethyl-5-[3-[4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-3H-1-benzofuran-2-carboxylic acid?
The IUPAC name of (2S)-2-ethyl-5-[3-[4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-3H-1-benzofuran-2-carboxylic acid (CID 11339649) is (2S)-2-ethyl-5-[3-[4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-3H-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for (2S)-2-ethyl-5-[3-[4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-3H-1-benzofuran-2-carboxylic acid?
The canonical SMILES for (2S)-2-ethyl-5-[3-[4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-3H-1-benzofuran-2-carboxylic acid is CC[C@@]1(C(=O)O)Cc2cc(OCCCOc3ccc(OCC(F)(F)F)cc3)ccc2O1.
What is the InChIKey of (2S)-2-ethyl-5-[3-[4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-3H-1-benzofuran-2-carboxylic acid?
The InChIKey is FCBSMBVOWOVEBM-NRFANRHFSA-N. The full InChI is InChI=1S/C22H23F3O6/c1-2-21(20(26)27)13-15-12-18(8-9-19(15)31-21)29-11-3-10-28-16-4-6-17(7-5-16)30-14-22(23,24)25/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,26,27)/t21-/m0/s1.
What are the key properties of (2S)-2-ethyl-5-[3-[4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-3H-1-benzofuran-2-carboxylic acid?
(2S)-2-ethyl-5-[3-[4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-3H-1-benzofuran-2-carboxylic acid has a molecular weight of 440.41 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-5-[3-[4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-3H-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 11339649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).