2-fluoro-2-[6-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C23H24FNO8 — CID 169306902

IUPAC2-fluoro-2-[6-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1cc(COc2ccc3c(c2)OCC3C(F)C(=O)O)c2c(c1)OCO2
InChIInChI=1S/C23H24FNO8/c1-23(2,3)33-22(28)25-13-6-12(20-18(7-13)31-11-32-20)9-29-14-4-5-15-16(19(24)21(26)27)10-30-17(15)8-14/h4-8,16,19H,9-11H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyAEXMQCZWWHEEKH-UHFFFAOYSA-N
MW461.44 g/mol
LogP4.24
Rot. Bonds6

About 2-fluoro-2-[6-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-fluoro-2-[6-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 169306902) has the molecular formula C23H24FNO8 and a molecular weight of 461.44 g/mol. Its IUPAC name is 2-fluoro-2-[6-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-fluoro-2-[6-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID169306902
Molecular FormulaC23H24FNO8
Molecular Weight461.44 g/mol
Exact Mass461.15
IUPAC Name2-fluoro-2-[6-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1cc(COc2ccc3c(c2)OCC3C(F)C(=O)O)c2c(c1)OCO2
InChIInChI=1S/C23H24FNO8/c1-23(2,3)33-22(28)25-13-6-12(20-18(7-13)31-11-32-20)9-29-14-4-5-15-16(19(24)21(26)27)10-30-17(15)8-14/h4-8,16,19H,9-11H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyAEXMQCZWWHEEKH-UHFFFAOYSA-N
XLogP4.24
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-[6-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-fluoro-2-[6-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 169306902) is 2-fluoro-2-[6-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-fluoro-2-[6-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-fluoro-2-[6-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is CC(C)(C)OC(=O)Nc1cc(COc2ccc3c(c2)OCC3C(F)C(=O)O)c2c(c1)OCO2.
What is the InChIKey of 2-fluoro-2-[6-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is AEXMQCZWWHEEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO8/c1-23(2,3)33-22(28)25-13-6-12(20-18(7-13)31-11-32-20)9-29-14-4-5-15-16(19(24)21(26)27)10-30-17(15)8-14/h4-8,16,19H,9-11H2,1-3H3,(H,25,28)(H,26,27).
What are the key properties of 2-fluoro-2-[6-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-fluoro-2-[6-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 461.44 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-[6-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 169306902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).