2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]-2-phenylacetic acid

C19H17N3O5 — CID 169401590

IUPAC2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]-2-phenylacetic acid
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OC(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C19H17N3O5/c1-2-26-19(25)16-15(20-22-21-16)12-8-10-14(11-9-12)27-17(18(23)24)13-6-4-3-5-7-13/h3-11,17H,2H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyDLNJJYFVEKEEEL-UHFFFAOYSA-N
MW367.36 g/mol
LogP2.85
Rot. Bonds7

About 2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]-2-phenylacetic acid

2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]-2-phenylacetic acid (PubChem CID 169401590) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is 2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]-2-phenylacetic acid
PubChem CID169401590
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]-2-phenylacetic acid
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OC(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C19H17N3O5/c1-2-26-19(25)16-15(20-22-21-16)12-8-10-14(11-9-12)27-17(18(23)24)13-6-4-3-5-7-13/h3-11,17H,2H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyDLNJJYFVEKEEEL-UHFFFAOYSA-N
XLogP2.85
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-methoxyphenoxy]-2-phenylacetic acid
CID 169401589
ethyl 5-(4-trityloxyphenyl)-2H-triazole-4-carboxylate
CID 169400227
ethyl 5-[4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169399278
ethyl 5-(4-propanoyloxyphenyl)-2H-triazole-4-carboxylate
CID 169400606
ethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate
CID 169399077
ethyl 5-(4-methylsulfonylphenyl)-2H-triazole-4-carboxylate
CID 169398981
ethyl 5-[4-(3-chloropropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401523
3-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]propanoic acid
CID 169400571
ethyl 5-[4-(cyclopropanecarbonyloxy)phenyl]-2H-triazole-4-carboxylate
CID 169400764
ethyl 2-(4-methylphenoxy)-2-phenylacetate
CID 103601098
ethyl 5-[4-[(3-methylphenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400384
ethyl 5-[4-[(2-cyanophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169399687

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]-2-phenylacetic acid?
The IUPAC name of 2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]-2-phenylacetic acid (CID 169401590) is 2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]-2-phenylacetic acid.
What is the SMILES notation for 2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]-2-phenylacetic acid?
The canonical SMILES for 2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]-2-phenylacetic acid is CCOC(=O)c1n[nH]nc1-c1ccc(OC(C(=O)O)c2ccccc2)cc1.
What is the InChIKey of 2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]-2-phenylacetic acid?
The InChIKey is DLNJJYFVEKEEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-2-26-19(25)16-15(20-22-21-16)12-8-10-14(11-9-12)27-17(18(23)24)13-6-4-3-5-7-13/h3-11,17H,2H2,1H3,(H,23,24)(H,20,21,22).
What are the key properties of 2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]-2-phenylacetic acid?
2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]-2-phenylacetic acid has a molecular weight of 367.36 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]-2-phenylacetic acid is sourced from PubChem (CID 169401590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).