2-[2-ethoxy-5-[4-[3-[4-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid

C35H34FN3O4 — CID 121459741

About 2-[2-ethoxy-5-[4-[3-[4-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid

2-[2-ethoxy-5-[4-[3-[4-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid (PubChem CID 121459741) has the molecular formula C35H34FN3O4 and a molecular weight of 579.67 g/mol. Its IUPAC name is 2-[2-ethoxy-5-[4-[3-[4-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-ethoxy-5-[4-[3-[4-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid
• PubChem CID: 121459741
• Molecular Formula: C35H34FN3O4
• Molecular Weight: 579.67 g/mol
• Exact Mass: 579.25
• IUPAC Name: 2-[2-ethoxy-5-[4-[3-[4-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid
• SMILES: CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(C)cc4)c(=O)n3Cc3ccccc3F)cc2)cc1CC(=O)O
• InChI: InChI=1S/C35H34FN3O4/c1-3-43-32-20-17-27(21-29(32)22-34(40)41)26-15-13-25(14-16-26)7-6-10-33-37-39(30-18-11-24(2)12-19-30)35(42)38(33)23-28-8-4-5-9-31(28)36/h4-5,8-9,11-21H,3,6-7,10,22-23H2,1-2H3,(H,40,41)
• InChIKey: HXNKQGHZXHWXDL-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 86.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.67
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-5-[4-[3-[4-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid?

The IUPAC name of 2-[2-ethoxy-5-[4-[3-[4-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid (CID 121459741) is 2-[2-ethoxy-5-[4-[3-[4-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid.

What is the SMILES notation for 2-[2-ethoxy-5-[4-[3-[4-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid?

The canonical SMILES for 2-[2-ethoxy-5-[4-[3-[4-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid is CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(C)cc4)c(=O)n3Cc3ccccc3F)cc2)cc1CC(=O)O.

What is the InChIKey of 2-[2-ethoxy-5-[4-[3-[4-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid?

The InChIKey is HXNKQGHZXHWXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN3O4/c1-3-43-32-20-17-27(21-29(32)22-34(40)41)26-15-13-25(14-16-26)7-6-10-33-37-39(30-18-11-24(2)12-19-30)35(42)38(33)23-28-8-4-5-9-31(28)36/h4-5,8-9,11-21H,3,6-7,10,22-23H2,1-2H3,(H,40,41).

What are the key properties of 2-[2-ethoxy-5-[4-[3-[4-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid?

2-[2-ethoxy-5-[4-[3-[4-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid has a molecular weight of 579.67 g/mol, XLogP of 6.40, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-5-[4-[3-[4-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 121459741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).