2-[4-[[[2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid

C23H18F2N2O7 — CID 10140172

IUPAC2-[4-[[[2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid
SMILESCC(Oc1ccc(CNC(=O)c2cc(F)cnc2Oc2ccc3c(c2)OCO3)c(F)c1)C(=O)O
InChIInChI=1S/C23H18F2N2O7/c1-12(23(29)30)33-15-3-2-13(18(25)7-15)9-26-21(28)17-6-14(24)10-27-22(17)34-16-4-5-19-20(8-16)32-11-31-19/h2-8,10,12H,9,11H2,1H3,(H,26,28)(H,29,30)
InChIKeyKUPLSOFMMMPSBY-UHFFFAOYSA-N
MW472.40 g/mol
LogP3.66
Rot. Bonds8

About 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid

2-[4-[[[2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid (PubChem CID 10140172) has the molecular formula C23H18F2N2O7 and a molecular weight of 472.40 g/mol. Its IUPAC name is 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[[[2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid
PubChem CID10140172
Molecular FormulaC23H18F2N2O7
Molecular Weight472.40 g/mol
Exact Mass472.11
IUPAC Name2-[4-[[[2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid
SMILESCC(Oc1ccc(CNC(=O)c2cc(F)cnc2Oc2ccc3c(c2)OCO3)c(F)c1)C(=O)O
InChIInChI=1S/C23H18F2N2O7/c1-12(23(29)30)33-15-3-2-13(18(25)7-15)9-26-21(28)17-6-14(24)10-27-22(17)34-16-4-5-19-20(8-16)32-11-31-19/h2-8,10,12H,9,11H2,1H3,(H,26,28)(H,29,30)
InChIKeyKUPLSOFMMMPSBY-UHFFFAOYSA-N
XLogP3.66
TPSA116.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.40
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid?
The IUPAC name of 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid (CID 10140172) is 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid?
The canonical SMILES for 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid is CC(Oc1ccc(CNC(=O)c2cc(F)cnc2Oc2ccc3c(c2)OCO3)c(F)c1)C(=O)O.
What is the InChIKey of 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid?
The InChIKey is KUPLSOFMMMPSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O7/c1-12(23(29)30)33-15-3-2-13(18(25)7-15)9-26-21(28)17-6-14(24)10-27-22(17)34-16-4-5-19-20(8-16)32-11-31-19/h2-8,10,12H,9,11H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid?
2-[4-[[[2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid has a molecular weight of 472.40 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid is sourced from PubChem (CID 10140172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).