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

C29H26N4O4 — CID 10228433

IUPAC5-[1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1cccc(C(C)c2nn(-c3ccccc3)nc2C(=O)O)c1
InChIInChI=1S/C29H26N4O4/c1-19(26-27(29(34)35)32-33(31-26)23-13-7-4-8-14-23)22-12-9-15-24(18-22)36-17-16-25-20(2)37-28(30-25)21-10-5-3-6-11-21/h3-15,18-19H,16-17H2,1-2H3,(H,34,35)
InChIKeyDGIXGEKBFAEKOG-UHFFFAOYSA-N
MW494.55 g/mol
LogP5.70
Rot. Bonds9

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

5-[1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid (PubChem CID 10228433) has the molecular formula C29H26N4O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is 5-[1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid
PubChem CID10228433
Molecular FormulaC29H26N4O4
Molecular Weight494.55 g/mol
Exact Mass494.20
IUPAC Name5-[1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1cccc(C(C)c2nn(-c3ccccc3)nc2C(=O)O)c1
InChIInChI=1S/C29H26N4O4/c1-19(26-27(29(34)35)32-33(31-26)23-13-7-4-8-14-23)22-12-9-15-24(18-22)36-17-16-25-20(2)37-28(30-25)21-10-5-3-6-11-21/h3-15,18-19H,16-17H2,1-2H3,(H,34,35)
InChIKeyDGIXGEKBFAEKOG-UHFFFAOYSA-N
XLogP5.70
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid?
The IUPAC name of 5-[1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid (CID 10228433) is 5-[1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-[1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid?
The canonical SMILES for 5-[1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid is Cc1oc(-c2ccccc2)nc1CCOc1cccc(C(C)c2nn(-c3ccccc3)nc2C(=O)O)c1.
What is the InChIKey of 5-[1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid?
The InChIKey is DGIXGEKBFAEKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4/c1-19(26-27(29(34)35)32-33(31-26)23-13-7-4-8-14-23)22-12-9-15-24(18-22)36-17-16-25-20(2)37-28(30-25)21-10-5-3-6-11-21/h3-15,18-19H,16-17H2,1-2H3,(H,34,35).
What are the key properties of 5-[1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid?
5-[1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid has a molecular weight of 494.55 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid is sourced from PubChem (CID 10228433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).