2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-3H-pyran-6-one

C30H34ClN3O5 — CID 58764217

About 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-3H-pyran-6-one

2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-3H-pyran-6-one (PubChem CID 58764217) has the molecular formula C30H34ClN3O5 and a molecular weight of 552.07 g/mol. Its IUPAC name is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-3H-pyran-6-one.

Molecular Properties

• Compound Name: 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-3H-pyran-6-one
• PubChem CID: 58764217
• Molecular Formula: C30H34ClN3O5
• Molecular Weight: 552.07 g/mol
• Exact Mass: 551.22
• IUPAC Name: 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-3H-pyran-6-one
• 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/h4-6,9-10,15,17,21,35H,7-8,11-14,16,18H2,1-3H3
• InChIKey: XHLHAAKROBVZFT-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 95.70 Ų
• H-Bond Donors: 1
• 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	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-3H-pyran-6-one (CID 58764217) is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-3H-pyran-6-one.

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

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

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

The InChIKey is XHLHAAKROBVZFT-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/h4-6,9-10,15,17,21,35H,7-8,11-14,16,18H2,1-3H3.

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

2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-3H-pyran-6-one has a molecular weight of 552.07 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-3H-pyran-6-one is sourced from PubChem (CID 58764217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).