ethyl 2-[4-[2-(4-benzyl-6-cyclopentyl-3,5-dioxo-1,2,4-triazin-2-yl)ethyl]phenoxy]-2-methylpropanoate

C29H35N3O5 — CID 11466259

About ethyl 2-[4-[2-(4-benzyl-6-cyclopentyl-3,5-dioxo-1,2,4-triazin-2-yl)ethyl]phenoxy]-2-methylpropanoate

ethyl 2-[4-[2-(4-benzyl-6-cyclopentyl-3,5-dioxo-1,2,4-triazin-2-yl)ethyl]phenoxy]-2-methylpropanoate (PubChem CID 11466259) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is ethyl 2-[4-[2-(4-benzyl-6-cyclopentyl-3,5-dioxo-1,2,4-triazin-2-yl)ethyl]phenoxy]-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[4-[2-(4-benzyl-6-cyclopentyl-3,5-dioxo-1,2,4-triazin-2-yl)ethyl]phenoxy]-2-methylpropanoate
• PubChem CID: 11466259
• Molecular Formula: C29H35N3O5
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.26
• IUPAC Name: ethyl 2-[4-[2-(4-benzyl-6-cyclopentyl-3,5-dioxo-1,2,4-triazin-2-yl)ethyl]phenoxy]-2-methylpropanoate
• SMILES: CCOC(=O)C(C)(C)Oc1ccc(CCn2nc(C3CCCC3)c(=O)n(Cc3ccccc3)c2=O)cc1
• InChI: InChI=1S/C29H35N3O5/c1-4-36-27(34)29(2,3)37-24-16-14-21(15-17-24)18-19-32-28(35)31(20-22-10-6-5-7-11-22)26(33)25(30-32)23-12-8-9-13-23/h5-7,10-11,14-17,23H,4,8-9,12-13,18-20H2,1-3H3
• InChIKey: LMKQIMXAYJVTCM-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 92.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-(4-benzyl-6-cyclopentyl-3,5-dioxo-1,2,4-triazin-2-yl)ethyl]phenoxy]-2-methylpropanoate?

The IUPAC name of ethyl 2-[4-[2-(4-benzyl-6-cyclopentyl-3,5-dioxo-1,2,4-triazin-2-yl)ethyl]phenoxy]-2-methylpropanoate (CID 11466259) is ethyl 2-[4-[2-(4-benzyl-6-cyclopentyl-3,5-dioxo-1,2,4-triazin-2-yl)ethyl]phenoxy]-2-methylpropanoate.

What is the SMILES notation for ethyl 2-[4-[2-(4-benzyl-6-cyclopentyl-3,5-dioxo-1,2,4-triazin-2-yl)ethyl]phenoxy]-2-methylpropanoate?

The canonical SMILES for ethyl 2-[4-[2-(4-benzyl-6-cyclopentyl-3,5-dioxo-1,2,4-triazin-2-yl)ethyl]phenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(CCn2nc(C3CCCC3)c(=O)n(Cc3ccccc3)c2=O)cc1.

What is the InChIKey of ethyl 2-[4-[2-(4-benzyl-6-cyclopentyl-3,5-dioxo-1,2,4-triazin-2-yl)ethyl]phenoxy]-2-methylpropanoate?

The InChIKey is LMKQIMXAYJVTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-4-36-27(34)29(2,3)37-24-16-14-21(15-17-24)18-19-32-28(35)31(20-22-10-6-5-7-11-22)26(33)25(30-32)23-12-8-9-13-23/h5-7,10-11,14-17,23H,4,8-9,12-13,18-20H2,1-3H3.

What are the key properties of ethyl 2-[4-[2-(4-benzyl-6-cyclopentyl-3,5-dioxo-1,2,4-triazin-2-yl)ethyl]phenoxy]-2-methylpropanoate?

ethyl 2-[4-[2-(4-benzyl-6-cyclopentyl-3,5-dioxo-1,2,4-triazin-2-yl)ethyl]phenoxy]-2-methylpropanoate has a molecular weight of 505.62 g/mol, XLogP of 4.07, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[2-(4-benzyl-6-cyclopentyl-3,5-dioxo-1,2,4-triazin-2-yl)ethyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 11466259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).