6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione

C30H34ClN3O5 — CID 90897869

About 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione (PubChem CID 90897869) has the molecular formula C30H34ClN3O5 and a molecular weight of 552.07 g/mol. Its IUPAC name is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione
• PubChem CID: 90897869
• Molecular Formula: C30H34ClN3O5
• Molecular Weight: 552.07 g/mol
• Exact Mass: 551.22
• IUPAC Name: 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione
• SMILES: COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Cc3nc(-c4ccccc4)nn3C)C(=O)O2)cc1Cl
• InChI: InChI=1S/C30H34ClN3O5/c1-34-27(32-28(33-34)19-9-5-4-6-10-19)16-22-24(35)18-30(39-29(22)36,21-11-7-8-12-21)14-13-20-15-23(31)26(38-3)17-25(20)37-2/h4-6,9-10,15,17,21-22H,7-8,11-14,16,18H2,1-3H3
• InChIKey: HANOAKJVPCVLPH-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 92.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.07
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione?

The IUPAC name of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione (CID 90897869) is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione.

What is the SMILES notation for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione?

The canonical SMILES for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione is COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Cc3nc(-c4ccccc4)nn3C)C(=O)O2)cc1Cl.

What is the InChIKey of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione?

The InChIKey is HANOAKJVPCVLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O5/c1-34-27(32-28(33-34)19-9-5-4-6-10-19)16-22-24(35)18-30(39-29(22)36,21-11-7-8-12-21)14-13-20-15-23(31)26(38-3)17-25(20)37-2/h4-6,9-10,15,17,21-22H,7-8,11-14,16,18H2,1-3H3.

What are the key properties of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione?

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione has a molecular weight of 552.07 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione is sourced from PubChem (CID 90897869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).