2-[(8S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid

C19H14F4O5 — CID 71612895

IUPAC2-[(8S)-3-[3-fluoro-5-(trifluoromethyl)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(c1cc(F)cc(C(F)(F)F)c1)O3
InChIInChI=1S/C19H14F4O5/c20-12-2-9(1-11(4-12)19(21,22)23)17-8-27-15-5-13-10(3-18(24)25)7-26-14(13)6-16(15)28-17/h1-2,4-6,10,17H,3,7-8H2,(H,24,25)/t10-,17?/m1/s1
InChIKeyXAQXWFCNNIEQMY-YQDUUYOCSA-N
MW398.31 g/mol
LogP4.31
Rot. Bonds3

About 2-[(8S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid

2-[(8S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid (PubChem CID 71612895) has the molecular formula C19H14F4O5 and a molecular weight of 398.31 g/mol. Its IUPAC name is 2-[(8S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid.

Molecular Properties

Compound Name2-[(8S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid
PubChem CID71612895
Molecular FormulaC19H14F4O5
Molecular Weight398.31 g/mol
Exact Mass398.08
IUPAC Name2-[(8S)-3-[3-fluoro-5-(trifluoromethyl)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(c1cc(F)cc(C(F)(F)F)c1)O3
InChIInChI=1S/C19H14F4O5/c20-12-2-9(1-11(4-12)19(21,22)23)17-8-27-15-5-13-10(3-18(24)25)7-26-14(13)6-16(15)28-17/h1-2,4-6,10,17H,3,7-8H2,(H,24,25)/t10-,17?/m1/s1
InChIKeyXAQXWFCNNIEQMY-YQDUUYOCSA-N
XLogP4.31
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 54.31
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-fluoro-5-(trifluoromethyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid?
The IUPAC name of 2-[(8S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid (CID 71612895) is 2-[(8S)-3-[3-fluoro-5-(trifluoromethyl)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-fluoro-5-(trifluoromethyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid?
The canonical SMILES for 2-[(8S)-3-[3-fluoro-5-(trifluoromethyl)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(c1cc(F)cc(C(F)(F)F)c1)O3.
What is the InChIKey of 2-[(8S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid?
The InChIKey is XAQXWFCNNIEQMY-YQDUUYOCSA-N. The full InChI is InChI=1S/C19H14F4O5/c20-12-2-9(1-11(4-12)19(21,22)23)17-8-27-15-5-13-10(3-18(24)25)7-26-14(13)6-16(15)28-17/h1-2,4-6,10,17H,3,7-8H2,(H,24,25)/t10-,17?/m1/s1.
What are the key properties of 2-[(8S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid?
2-[(8S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid has a molecular weight of 398.31 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid is sourced from PubChem (CID 71612895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).