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

C27H22N4O4 — CID 44564947

IUPAC5-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenyltriazole-4-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1cccc(-c2nn(-c3ccccc3)nc2C(=O)O)c1
InChIInChI=1S/C27H22N4O4/c1-18-23(28-26(35-18)19-9-4-2-5-10-19)15-16-34-22-14-8-11-20(17-22)24-25(27(32)33)30-31(29-24)21-12-6-3-7-13-21/h2-14,17H,15-16H2,1H3,(H,32,33)
InChIKeyUBPSAUWQNXEZQY-UHFFFAOYSA-N
MW466.50 g/mol
LogP5.22
Rot. Bonds8

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

5-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenyltriazole-4-carboxylic acid (PubChem CID 44564947) has the molecular formula C27H22N4O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is 5-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenyltriazole-4-carboxylic acid
PubChem CID44564947
Molecular FormulaC27H22N4O4
Molecular Weight466.50 g/mol
Exact Mass466.16
IUPAC Name5-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenyltriazole-4-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1cccc(-c2nn(-c3ccccc3)nc2C(=O)O)c1
InChIInChI=1S/C27H22N4O4/c1-18-23(28-26(35-18)19-9-4-2-5-10-19)15-16-34-22-14-8-11-20(17-22)24-25(27(32)33)30-31(29-24)21-12-6-3-7-13-21/h2-14,17H,15-16H2,1H3,(H,32,33)
InChIKeyUBPSAUWQNXEZQY-UHFFFAOYSA-N
XLogP5.22
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenyltriazole-4-carboxylic acid?
The IUPAC name of 5-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenyltriazole-4-carboxylic acid (CID 44564947) is 5-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenyltriazole-4-carboxylic acid?
The canonical SMILES for 5-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenyltriazole-4-carboxylic acid is Cc1oc(-c2ccccc2)nc1CCOc1cccc(-c2nn(-c3ccccc3)nc2C(=O)O)c1.
What is the InChIKey of 5-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenyltriazole-4-carboxylic acid?
The InChIKey is UBPSAUWQNXEZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O4/c1-18-23(28-26(35-18)19-9-4-2-5-10-19)15-16-34-22-14-8-11-20(17-22)24-25(27(32)33)30-31(29-24)21-12-6-3-7-13-21/h2-14,17H,15-16H2,1H3,(H,32,33).
What are the key properties of 5-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenyltriazole-4-carboxylic acid?
5-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenyltriazole-4-carboxylic acid has a molecular weight of 466.50 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenyltriazole-4-carboxylic acid is sourced from PubChem (CID 44564947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).