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

C29H26N4O4 — CID 10206884

IUPAC2-(4-methylphenyl)-5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]triazole-4-carboxylic acid
SMILESCc1ccc(-n2nc(Cc3cccc(OCCc4nc(-c5ccccc5)oc4C)c3)c(C(=O)O)n2)cc1
InChIInChI=1S/C29H26N4O4/c1-19-11-13-23(14-12-19)33-31-26(27(32-33)29(34)35)18-21-7-6-10-24(17-21)36-16-15-25-20(2)37-28(30-25)22-8-4-3-5-9-22/h3-14,17H,15-16,18H2,1-2H3,(H,34,35)
InChIKeyNPDAYUYXIIZRCM-UHFFFAOYSA-N
MW494.55 g/mol
LogP5.45
Rot. Bonds9

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

2-(4-methylphenyl)-5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]triazole-4-carboxylic acid (PubChem CID 10206884) has the molecular formula C29H26N4O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]triazole-4-carboxylic acid
PubChem CID10206884
Molecular FormulaC29H26N4O4
Molecular Weight494.55 g/mol
Exact Mass494.20
IUPAC Name2-(4-methylphenyl)-5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]triazole-4-carboxylic acid
SMILESCc1ccc(-n2nc(Cc3cccc(OCCc4nc(-c5ccccc5)oc4C)c3)c(C(=O)O)n2)cc1
InChIInChI=1S/C29H26N4O4/c1-19-11-13-23(14-12-19)33-31-26(27(32-33)29(34)35)18-21-7-6-10-24(17-21)36-16-15-25-20(2)37-28(30-25)22-8-4-3-5-9-22/h3-14,17H,15-16,18H2,1-2H3,(H,34,35)
InChIKeyNPDAYUYXIIZRCM-UHFFFAOYSA-N
XLogP5.45
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 ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]triazole-4-carboxylic acid?
The IUPAC name of 2-(4-methylphenyl)-5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]triazole-4-carboxylic acid (CID 10206884) is 2-(4-methylphenyl)-5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-methylphenyl)-5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 2-(4-methylphenyl)-5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]triazole-4-carboxylic acid is Cc1ccc(-n2nc(Cc3cccc(OCCc4nc(-c5ccccc5)oc4C)c3)c(C(=O)O)n2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]triazole-4-carboxylic acid?
The InChIKey is NPDAYUYXIIZRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4/c1-19-11-13-23(14-12-19)33-31-26(27(32-33)29(34)35)18-21-7-6-10-24(17-21)36-16-15-25-20(2)37-28(30-25)22-8-4-3-5-9-22/h3-14,17H,15-16,18H2,1-2H3,(H,34,35).
What are the key properties of 2-(4-methylphenyl)-5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]triazole-4-carboxylic acid?
2-(4-methylphenyl)-5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]triazole-4-carboxylic acid has a molecular weight of 494.55 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 10206884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).