2-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-6-methoxyphenoxy]propanoic acid

C15H17N3O6 — CID 169400503

IUPAC2-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-6-methoxyphenoxy]propanoic acid
SMILESCCOC(=O)c1n[nH]nc1-c1cccc(OC)c1OC(C)C(=O)O
InChIInChI=1S/C15H17N3O6/c1-4-23-15(21)12-11(16-18-17-12)9-6-5-7-10(22-3)13(9)24-8(2)14(19)20/h5-8H,4H2,1-3H3,(H,19,20)(H,16,17,18)
InChIKeyWQKJLQDKNJKVKX-UHFFFAOYSA-N
MW335.32 g/mol
LogP1.51
Rot. Bonds7

About 2-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-6-methoxyphenoxy]propanoic acid

2-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-6-methoxyphenoxy]propanoic acid (PubChem CID 169400503) has the molecular formula C15H17N3O6 and a molecular weight of 335.32 g/mol. Its IUPAC name is 2-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-6-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-6-methoxyphenoxy]propanoic acid
PubChem CID169400503
Molecular FormulaC15H17N3O6
Molecular Weight335.32 g/mol
Exact Mass335.11
IUPAC Name2-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-6-methoxyphenoxy]propanoic acid
SMILESCCOC(=O)c1n[nH]nc1-c1cccc(OC)c1OC(C)C(=O)O
InChIInChI=1S/C15H17N3O6/c1-4-23-15(21)12-11(16-18-17-12)9-6-5-7-10(22-3)13(9)24-8(2)14(19)20/h5-8H,4H2,1-3H3,(H,19,20)(H,16,17,18)
InChIKeyWQKJLQDKNJKVKX-UHFFFAOYSA-N
XLogP1.51
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(2-ethoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169399469
ethyl 5-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169400705
ethyl 5-(3-iodo-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169401473
ethyl 5-[2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400116
ethyl 5-[3-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400669
ethyl 5-[3-(difluoromethoxy)-2-fluorophenyl]-2H-triazole-4-carboxylate
CID 169401402
2-[5-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-methoxyphenoxy]-2-phenylacetic acid
CID 169401589
ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2H-triazole-4-carboxylate
CID 169400485
ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014
ethyl 5-[2-(butan-2-yloxymethyl)phenyl]-2H-triazole-4-carboxylate
CID 169399574
ethyl 3-(2,3-dimethoxyphenyl)pyridine-2-carboxylate
CID 15681324
[3-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-methoxyphenyl]boronic acid
CID 169399234

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-6-methoxyphenoxy]propanoic acid?
The IUPAC name of 2-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-6-methoxyphenoxy]propanoic acid (CID 169400503) is 2-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-6-methoxyphenoxy]propanoic acid.
What is the SMILES notation for 2-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-6-methoxyphenoxy]propanoic acid?
The canonical SMILES for 2-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-6-methoxyphenoxy]propanoic acid is CCOC(=O)c1n[nH]nc1-c1cccc(OC)c1OC(C)C(=O)O.
What is the InChIKey of 2-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-6-methoxyphenoxy]propanoic acid?
The InChIKey is WQKJLQDKNJKVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O6/c1-4-23-15(21)12-11(16-18-17-12)9-6-5-7-10(22-3)13(9)24-8(2)14(19)20/h5-8H,4H2,1-3H3,(H,19,20)(H,16,17,18).
What are the key properties of 2-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-6-methoxyphenoxy]propanoic acid?
2-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-6-methoxyphenoxy]propanoic acid has a molecular weight of 335.32 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-6-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 169400503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).