ethyl 2-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-3-(4-fluorophenyl)-2-methylpropanoate

C35H42FN3O4 — CID 59015992

About ethyl 2-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-3-(4-fluorophenyl)-2-methylpropanoate

ethyl 2-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-3-(4-fluorophenyl)-2-methylpropanoate (PubChem CID 59015992) has the molecular formula C35H42FN3O4 and a molecular weight of 587.74 g/mol. Its IUPAC name is ethyl 2-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-3-(4-fluorophenyl)-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-3-(4-fluorophenyl)-2-methylpropanoate
• PubChem CID: 59015992
• Molecular Formula: C35H42FN3O4
• Molecular Weight: 587.74 g/mol
• Exact Mass: 587.32
• IUPAC Name: ethyl 2-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-3-(4-fluorophenyl)-2-methylpropanoate
• SMILES: CCOC(=O)C(C)(Cc1ccc(F)cc1)Oc1ccc(CCCc2nn(Cc3ccc(C(C)(C)C)cc3)c(=O)n2C)cc1
• InChI: InChI=1S/C35H42FN3O4/c1-7-42-32(40)35(5,23-26-13-19-29(36)20-14-26)43-30-21-15-25(16-22-30)9-8-10-31-37-39(33(41)38(31)6)24-27-11-17-28(18-12-27)34(2,3)4/h11-22H,7-10,23-24H2,1-6H3
• InChIKey: XYFNZAIIMHPXLY-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 75.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.74
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-3-(4-fluorophenyl)-2-methylpropanoate?

The IUPAC name of ethyl 2-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-3-(4-fluorophenyl)-2-methylpropanoate (CID 59015992) is ethyl 2-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-3-(4-fluorophenyl)-2-methylpropanoate.

What is the SMILES notation for ethyl 2-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-3-(4-fluorophenyl)-2-methylpropanoate?

The canonical SMILES for ethyl 2-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-3-(4-fluorophenyl)-2-methylpropanoate is CCOC(=O)C(C)(Cc1ccc(F)cc1)Oc1ccc(CCCc2nn(Cc3ccc(C(C)(C)C)cc3)c(=O)n2C)cc1.

What is the InChIKey of ethyl 2-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-3-(4-fluorophenyl)-2-methylpropanoate?

The InChIKey is XYFNZAIIMHPXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42FN3O4/c1-7-42-32(40)35(5,23-26-13-19-29(36)20-14-26)43-30-21-15-25(16-22-30)9-8-10-31-37-39(33(41)38(31)6)24-27-11-17-28(18-12-27)34(2,3)4/h11-22H,7-10,23-24H2,1-6H3.

What are the key properties of ethyl 2-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-3-(4-fluorophenyl)-2-methylpropanoate?

ethyl 2-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-3-(4-fluorophenyl)-2-methylpropanoate has a molecular weight of 587.74 g/mol, XLogP of 6.19, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-3-(4-fluorophenyl)-2-methylpropanoate is sourced from PubChem (CID 59015992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).