2-[(8S)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid

C25H19F3O5 — CID 71612682

IUPAC2-[(8S)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid
SMILESO=C(O)C[C@@H]1COc2cc3c(cc21)OCC(c1cccc(-c2ccccc2C(F)(F)F)c1)O3
InChIInChI=1S/C25H19F3O5/c26-25(27,28)19-7-2-1-6-17(19)14-4-3-5-15(8-14)23-13-32-21-10-18-16(9-24(29)30)12-31-20(18)11-22(21)33-23/h1-8,10-11,16,23H,9,12-13H2,(H,29,30)/t16-,23?/m1/s1
InChIKeyAIBXCIUCHSLECL-ADRQNKRLSA-N
MW456.42 g/mol
LogP5.84
Rot. Bonds4

About 2-[(8S)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid

2-[(8S)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid (PubChem CID 71612682) has the molecular formula C25H19F3O5 and a molecular weight of 456.42 g/mol. Its IUPAC name is 2-[(8S)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid.

Molecular Properties

Compound Name2-[(8S)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid
PubChem CID71612682
Molecular FormulaC25H19F3O5
Molecular Weight456.42 g/mol
Exact Mass456.12
IUPAC Name2-[(8S)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid
SMILESO=C(O)C[C@@H]1COc2cc3c(cc21)OCC(c1cccc(-c2ccccc2C(F)(F)F)c1)O3
InChIInChI=1S/C25H19F3O5/c26-25(27,28)19-7-2-1-6-17(19)14-4-3-5-15(8-14)23-13-32-21-10-18-16(9-24(29)30)12-31-20(18)11-22(21)33-23/h1-8,10-11,16,23H,9,12-13H2,(H,29,30)/t16-,23?/m1/s1
InChIKeyAIBXCIUCHSLECL-ADRQNKRLSA-N
XLogP5.84
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.42
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(8S)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid?
The IUPAC name of 2-[(8S)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid (CID 71612682) is 2-[(8S)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid.
What is the SMILES notation for 2-[(8S)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid?
The canonical SMILES for 2-[(8S)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid is O=C(O)C[C@@H]1COc2cc3c(cc21)OCC(c1cccc(-c2ccccc2C(F)(F)F)c1)O3.
What is the InChIKey of 2-[(8S)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid?
The InChIKey is AIBXCIUCHSLECL-ADRQNKRLSA-N. The full InChI is InChI=1S/C25H19F3O5/c26-25(27,28)19-7-2-1-6-17(19)14-4-3-5-15(8-14)23-13-32-21-10-18-16(9-24(29)30)12-31-20(18)11-22(21)33-23/h1-8,10-11,16,23H,9,12-13H2,(H,29,30)/t16-,23?/m1/s1.
What are the key properties of 2-[(8S)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid?
2-[(8S)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid has a molecular weight of 456.42 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid is sourced from PubChem (CID 71612682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).