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

C28H30ClN3O6 — CID 58762216

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

2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3H-pyran-6-one (PubChem CID 58762216) has the molecular formula C28H30ClN3O6 and a molecular weight of 540.02 g/mol. Its IUPAC name is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3H-pyran-6-one.

Molecular Properties

• Compound Name: 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3H-pyran-6-one
• PubChem CID: 58762216
• Molecular Formula: C28H30ClN3O6
• Molecular Weight: 540.02 g/mol
• Exact Mass: 539.18
• IUPAC Name: 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3H-pyran-6-one
• SMILES: COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Cc3nc(-c4ccccn4)no3)C(=O)O2)cc1Cl
• InChI: InChI=1S/C28H30ClN3O6/c1-35-23-15-24(36-2)20(29)13-17(23)10-11-28(18-7-3-4-8-18)16-22(33)19(27(34)37-28)14-25-31-26(32-38-25)21-9-5-6-12-30-21/h5-6,9,12-13,15,18,33H,3-4,7-8,10-11,14,16H2,1-2H3
• InChIKey: ALSCZJODFHKWAA-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 116.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.02
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3H-pyran-6-one (CID 58762216) is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-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-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3H-pyran-6-one?

The canonical SMILES for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3H-pyran-6-one is COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Cc3nc(-c4ccccn4)no3)C(=O)O2)cc1Cl.

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

The InChIKey is ALSCZJODFHKWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O6/c1-35-23-15-24(36-2)20(29)13-17(23)10-11-28(18-7-3-4-8-18)16-22(33)19(27(34)37-28)14-25-31-26(32-38-25)21-9-5-6-12-30-21/h5-6,9,12-13,15,18,33H,3-4,7-8,10-11,14,16H2,1-2H3.

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

2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3H-pyran-6-one has a molecular weight of 540.02 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3H-pyran-6-one is sourced from PubChem (CID 58762216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).