3-methoxy-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]phenoxy]propanoic acid

C17H14F3N3O4 — CID 15589121

IUPAC3-methoxy-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]phenoxy]propanoic acid
SMILESCOCC(Oc1ccc(-n2nnc3cc(C(F)(F)F)ccc32)cc1)C(=O)O
InChIInChI=1S/C17H14F3N3O4/c1-26-9-15(16(24)25)27-12-5-3-11(4-6-12)23-14-7-2-10(17(18,19)20)8-13(14)21-22-23/h2-8,15H,9H2,1H3,(H,24,25)
InChIKeyLNJDEGFOFQXVSE-UHFFFAOYSA-N
MW381.31 g/mol
LogP2.92
Rot. Bonds6

About 3-methoxy-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]phenoxy]propanoic acid

3-methoxy-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]phenoxy]propanoic acid (PubChem CID 15589121) has the molecular formula C17H14F3N3O4 and a molecular weight of 381.31 g/mol. Its IUPAC name is 3-methoxy-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]phenoxy]propanoic acid
PubChem CID15589121
Molecular FormulaC17H14F3N3O4
Molecular Weight381.31 g/mol
Exact Mass381.09
IUPAC Name3-methoxy-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]phenoxy]propanoic acid
SMILESCOCC(Oc1ccc(-n2nnc3cc(C(F)(F)F)ccc32)cc1)C(=O)O
InChIInChI=1S/C17H14F3N3O4/c1-26-9-15(16(24)25)27-12-5-3-11(4-6-12)23-14-7-2-10(17(18,19)20)8-13(14)21-22-23/h2-8,15H,9H2,1H3,(H,24,25)
InChIKeyLNJDEGFOFQXVSE-UHFFFAOYSA-N
XLogP2.92
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]phenoxy]propanoic acid?
The IUPAC name of 3-methoxy-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]phenoxy]propanoic acid (CID 15589121) is 3-methoxy-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]phenoxy]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]phenoxy]propanoic acid?
The canonical SMILES for 3-methoxy-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]phenoxy]propanoic acid is COCC(Oc1ccc(-n2nnc3cc(C(F)(F)F)ccc32)cc1)C(=O)O.
What is the InChIKey of 3-methoxy-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]phenoxy]propanoic acid?
The InChIKey is LNJDEGFOFQXVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O4/c1-26-9-15(16(24)25)27-12-5-3-11(4-6-12)23-14-7-2-10(17(18,19)20)8-13(14)21-22-23/h2-8,15H,9H2,1H3,(H,24,25).
What are the key properties of 3-methoxy-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]phenoxy]propanoic acid?
3-methoxy-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]phenoxy]propanoic acid has a molecular weight of 381.31 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]phenoxy]propanoic acid is sourced from PubChem (CID 15589121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).