2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-fluorophenoxy]propanoic acid

C21H18FN5O5 — CID 155012564

IUPAC2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-fluorophenoxy]propanoic acid
SMILESCCOc1cc(-c2cc(F)cc(OC(C)C(=O)O)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
InChIInChI=1S/C21H18FN5O5/c1-3-31-16-8-11(12-6-13(22)9-14(7-12)32-10(2)21(29)30)4-5-15(16)18-23-19-17(20(28)24-18)25-27-26-19/h4-10H,3H2,1-2H3,(H,29,30)(H2,23,24,25,26,27,28)
InChIKeyLRJGMMWDPKEBOT-UHFFFAOYSA-N
MW439.40 g/mol
LogP2.76
Rot. Bonds7

About 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-fluorophenoxy]propanoic acid

2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-fluorophenoxy]propanoic acid (PubChem CID 155012564) has the molecular formula C21H18FN5O5 and a molecular weight of 439.40 g/mol. Its IUPAC name is 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-fluorophenoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-fluorophenoxy]propanoic acid
PubChem CID155012564
Molecular FormulaC21H18FN5O5
Molecular Weight439.40 g/mol
Exact Mass439.13
IUPAC Name2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-fluorophenoxy]propanoic acid
SMILESCCOc1cc(-c2cc(F)cc(OC(C)C(=O)O)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
InChIInChI=1S/C21H18FN5O5/c1-3-31-16-8-11(12-6-13(22)9-14(7-12)32-10(2)21(29)30)4-5-15(16)18-23-19-17(20(28)24-18)25-27-26-19/h4-10H,3H2,1-2H3,(H,29,30)(H2,23,24,25,26,27,28)
InChIKeyLRJGMMWDPKEBOT-UHFFFAOYSA-N
XLogP2.76
TPSA143.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-fluorophenoxy]propanoic acid?
The IUPAC name of 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-fluorophenoxy]propanoic acid (CID 155012564) is 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-fluorophenoxy]propanoic acid.
What is the SMILES notation for 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-fluorophenoxy]propanoic acid?
The canonical SMILES for 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-fluorophenoxy]propanoic acid is CCOc1cc(-c2cc(F)cc(OC(C)C(=O)O)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1.
What is the InChIKey of 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-fluorophenoxy]propanoic acid?
The InChIKey is LRJGMMWDPKEBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O5/c1-3-31-16-8-11(12-6-13(22)9-14(7-12)32-10(2)21(29)30)4-5-15(16)18-23-19-17(20(28)24-18)25-27-26-19/h4-10H,3H2,1-2H3,(H,29,30)(H2,23,24,25,26,27,28).
What are the key properties of 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-fluorophenoxy]propanoic acid?
2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-fluorophenoxy]propanoic acid has a molecular weight of 439.40 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-fluorophenoxy]propanoic acid is sourced from PubChem (CID 155012564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).