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

C28H24N4O4 — CID 44564901

IUPAC5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-phenyltriazole-4-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2nnn(-c3ccccc3)c2C(=O)O)c1
InChIInChI=1S/C28H24N4O4/c1-19-24(29-27(36-19)21-10-4-2-5-11-21)15-16-35-23-14-8-9-20(17-23)18-25-26(28(33)34)32(31-30-25)22-12-6-3-7-13-22/h2-14,17H,15-16,18H2,1H3,(H,33,34)
InChIKeyNXZRQEGUJLDAQG-UHFFFAOYSA-N
MW480.52 g/mol
LogP5.14
Rot. Bonds9

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

5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-phenyltriazole-4-carboxylic acid (PubChem CID 44564901) has the molecular formula C28H24N4O4 and a molecular weight of 480.52 g/mol. Its IUPAC name is 5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-phenyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-phenyltriazole-4-carboxylic acid
PubChem CID44564901
Molecular FormulaC28H24N4O4
Molecular Weight480.52 g/mol
Exact Mass480.18
IUPAC Name5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-phenyltriazole-4-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2nnn(-c3ccccc3)c2C(=O)O)c1
InChIInChI=1S/C28H24N4O4/c1-19-24(29-27(36-19)21-10-4-2-5-11-21)15-16-35-23-14-8-9-20(17-23)18-25-26(28(33)34)32(31-30-25)22-12-6-3-7-13-22/h2-14,17H,15-16,18H2,1H3,(H,33,34)
InChIKeyNXZRQEGUJLDAQG-UHFFFAOYSA-N
XLogP5.14
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 55.14
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]methyl]-3-phenyltriazole-4-carboxylic acid?
The IUPAC name of 5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-phenyltriazole-4-carboxylic acid (CID 44564901) is 5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-phenyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-phenyltriazole-4-carboxylic acid?
The canonical SMILES for 5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-phenyltriazole-4-carboxylic acid is Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2nnn(-c3ccccc3)c2C(=O)O)c1.
What is the InChIKey of 5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-phenyltriazole-4-carboxylic acid?
The InChIKey is NXZRQEGUJLDAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4/c1-19-24(29-27(36-19)21-10-4-2-5-11-21)15-16-35-23-14-8-9-20(17-23)18-25-26(28(33)34)32(31-30-25)22-12-6-3-7-13-22/h2-14,17H,15-16,18H2,1H3,(H,33,34).
What are the key properties of 5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-phenyltriazole-4-carboxylic acid?
5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-phenyltriazole-4-carboxylic acid has a molecular weight of 480.52 g/mol, XLogP of 5.14, 9 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]methyl]-3-phenyltriazole-4-carboxylic acid is sourced from PubChem (CID 44564901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).