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

C20H19N3O6 — CID 169401589

IUPAC2-[5-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-methoxyphenoxy]-2-phenylacetic acid
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OC)c(OC(C(=O)O)c2ccccc2)c1
InChIInChI=1S/C20H19N3O6/c1-3-28-20(26)17-16(21-23-22-17)13-9-10-14(27-2)15(11-13)29-18(19(24)25)12-7-5-4-6-8-12/h4-11,18H,3H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyYBIAHYNSGCFMRN-UHFFFAOYSA-N
MW397.39 g/mol
LogP2.86
Rot. Bonds8

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

2-[5-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-methoxyphenoxy]-2-phenylacetic acid (PubChem CID 169401589) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is 2-[5-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-methoxyphenoxy]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[5-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-methoxyphenoxy]-2-phenylacetic acid
PubChem CID169401589
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Name2-[5-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-methoxyphenoxy]-2-phenylacetic acid
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OC)c(OC(C(=O)O)c2ccccc2)c1
InChIInChI=1S/C20H19N3O6/c1-3-28-20(26)17-16(21-23-22-17)13-9-10-14(27-2)15(11-13)29-18(19(24)25)12-7-5-4-6-8-12/h4-11,18H,3H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyYBIAHYNSGCFMRN-UHFFFAOYSA-N
XLogP2.86
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[5-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-methoxyphenoxy]-2-phenylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]-2-phenylacetic acid
CID 169401590
ethyl 5-[3-(3-chloropropoxy)-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169401727
ethyl 5-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169400372
ethyl 5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxylate
CID 169400053
ethyl 5-(4-methyl-3-phenylmethoxyphenyl)-2H-triazole-4-carboxylate
CID 169399374
ethyl 5-(4-hexoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400179
ethyl 5-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169399837
5-(3-ethoxy-4-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169402032
2-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-6-methoxyphenoxy]propanoic acid
CID 169400503
ethyl 5-(3-ethoxy-4-propanoyloxyphenyl)-2H-triazole-4-carboxylate
CID 169400780
ethyl 5-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-2H-triazole-4-carboxylate
CID 169399842
5-(4-methoxy-3-phenylmethoxyphenyl)-2H-triazole-4-carboxamide
CID 169402081

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-methoxyphenoxy]-2-phenylacetic acid?
The IUPAC name of 2-[5-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-methoxyphenoxy]-2-phenylacetic acid (CID 169401589) is 2-[5-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-methoxyphenoxy]-2-phenylacetic acid.
What is the SMILES notation for 2-[5-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-methoxyphenoxy]-2-phenylacetic acid?
The canonical SMILES for 2-[5-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-methoxyphenoxy]-2-phenylacetic acid is CCOC(=O)c1n[nH]nc1-c1ccc(OC)c(OC(C(=O)O)c2ccccc2)c1.
What is the InChIKey of 2-[5-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-methoxyphenoxy]-2-phenylacetic acid?
The InChIKey is YBIAHYNSGCFMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-3-28-20(26)17-16(21-23-22-17)13-9-10-14(27-2)15(11-13)29-18(19(24)25)12-7-5-4-6-8-12/h4-11,18H,3H2,1-2H3,(H,24,25)(H,21,22,23).
What are the key properties of 2-[5-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-methoxyphenoxy]-2-phenylacetic acid?
2-[5-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-methoxyphenoxy]-2-phenylacetic acid has a molecular weight of 397.39 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-methoxyphenoxy]-2-phenylacetic acid is sourced from PubChem (CID 169401589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).