5-[1-[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid

C24H24N4O4 — CID 23402790

IUPAC5-[1-[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid
SMILESCc1nc(CCOc2cccc(C(C)c3nn(-c4ccccc4)nc3C(=O)O)c2)c(C)o1
InChIInChI=1S/C24H24N4O4/c1-15(22-23(24(29)30)27-28(26-22)19-9-5-4-6-10-19)18-8-7-11-20(14-18)31-13-12-21-16(2)32-17(3)25-21/h4-11,14-15H,12-13H2,1-3H3,(H,29,30)
InChIKeyMLUOGPFDDSKYKU-UHFFFAOYSA-N
MW432.48 g/mol
LogP4.34
Rot. Bonds8

About 5-[1-[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid

5-[1-[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid (PubChem CID 23402790) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 5-[1-[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[1-[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid
PubChem CID23402790
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name5-[1-[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid
SMILESCc1nc(CCOc2cccc(C(C)c3nn(-c4ccccc4)nc3C(=O)O)c2)c(C)o1
InChIInChI=1S/C24H24N4O4/c1-15(22-23(24(29)30)27-28(26-22)19-9-5-4-6-10-19)18-8-7-11-20(14-18)31-13-12-21-16(2)32-17(3)25-21/h4-11,14-15H,12-13H2,1-3H3,(H,29,30)
InChIKeyMLUOGPFDDSKYKU-UHFFFAOYSA-N
XLogP4.34
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(1-phenylethyl)amino]acetic acid
CID 20723564
5-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-N,2-diphenyltriazole-4-carboxamide
CID 59088852
5-[[3-[3-(2,5-dimethyl-1,3-oxazol-4-yl)propyl]phenyl]methyl]-2-phenyltriazole-4-carboxylic acid
CID 23402816
4-(3-methoxyphenyl)butan-2-one;5-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid
CID 159478088
2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl 4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-3-carboxylate
CID 23402705
3-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid;3-(4-methoxyphenyl)-2-methylpropanenitrile
CID 158556605
5-methyl-2-pentan-3-yl-4-(2-phenoxyethyl)-1,3-oxazole
CID 141088768
2-[5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid
CID 44565059
1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propan-2-one
CID 59067238
methyl (2S)-2-[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]naphthalen-2-yl]propanoate
CID 46837096
4-methyl-2-[2-(3-propan-2-ylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 82154153
1-[5-[(4-methoxyphenyl)methyl]-2-phenyltriazol-4-yl]ethanone;2-[5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid
CID 157460669

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid?
The IUPAC name of 5-[1-[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid (CID 23402790) is 5-[1-[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-[1-[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid?
The canonical SMILES for 5-[1-[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid is Cc1nc(CCOc2cccc(C(C)c3nn(-c4ccccc4)nc3C(=O)O)c2)c(C)o1.
What is the InChIKey of 5-[1-[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid?
The InChIKey is MLUOGPFDDSKYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-15(22-23(24(29)30)27-28(26-22)19-9-5-4-6-10-19)18-8-7-11-20(14-18)31-13-12-21-16(2)32-17(3)25-21/h4-11,14-15H,12-13H2,1-3H3,(H,29,30).
What are the key properties of 5-[1-[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid?
5-[1-[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid has a molecular weight of 432.48 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid is sourced from PubChem (CID 23402790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).