2-[4-[[3-butyl-1-(2-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetic acid

C28H29N3O4 — CID 19781778

IUPAC2-[4-[[3-butyl-1-(2-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetic acid
SMILESCCCCc1nn(-c2ccccc2C)c(=O)n1Cc1ccc(OC(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C28H29N3O4/c1-3-4-14-25-29-31(24-13-9-8-10-20(24)2)28(34)30(25)19-21-15-17-23(18-16-21)35-26(27(32)33)22-11-6-5-7-12-22/h5-13,15-18,26H,3-4,14,19H2,1-2H3,(H,32,33)
InChIKeyLGXJZZZORZIDML-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.94
Rot. Bonds10

About 2-[4-[[3-butyl-1-(2-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetic acid

2-[4-[[3-butyl-1-(2-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetic acid (PubChem CID 19781778) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-[4-[[3-butyl-1-(2-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-[[3-butyl-1-(2-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetic acid
PubChem CID19781778
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name2-[4-[[3-butyl-1-(2-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetic acid
SMILESCCCCc1nn(-c2ccccc2C)c(=O)n1Cc1ccc(OC(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C28H29N3O4/c1-3-4-14-25-29-31(24-13-9-8-10-20(24)2)28(34)30(25)19-21-15-17-23(18-16-21)35-26(27(32)33)22-11-6-5-7-12-22/h5-13,15-18,26H,3-4,14,19H2,1-2H3,(H,32,33)
InChIKeyLGXJZZZORZIDML-UHFFFAOYSA-N
XLogP4.94
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-butyl-1-(2-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetic acid?
The IUPAC name of 2-[4-[[3-butyl-1-(2-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetic acid (CID 19781778) is 2-[4-[[3-butyl-1-(2-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetic acid.
What is the SMILES notation for 2-[4-[[3-butyl-1-(2-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetic acid?
The canonical SMILES for 2-[4-[[3-butyl-1-(2-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetic acid is CCCCc1nn(-c2ccccc2C)c(=O)n1Cc1ccc(OC(C(=O)O)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[[3-butyl-1-(2-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetic acid?
The InChIKey is LGXJZZZORZIDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-3-4-14-25-29-31(24-13-9-8-10-20(24)2)28(34)30(25)19-21-15-17-23(18-16-21)35-26(27(32)33)22-11-6-5-7-12-22/h5-13,15-18,26H,3-4,14,19H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-[[3-butyl-1-(2-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetic acid?
2-[4-[[3-butyl-1-(2-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetic acid has a molecular weight of 471.56 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-butyl-1-(2-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetic acid is sourced from PubChem (CID 19781778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).