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

C28H30ClN3O6 — CID 69057553

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

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]oxane-2,4-dione (PubChem CID 69057553) has the molecular formula C28H30ClN3O6 and a molecular weight of 540.02 g/mol. Its IUPAC name is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]oxane-2,4-dione
• PubChem CID: 69057553
• Molecular Formula: C28H30ClN3O6
• Molecular Weight: 540.02 g/mol
• Exact Mass: 539.18
• IUPAC Name: 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]oxane-2,4-dione
• 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/h5-6,9,12-13,15,18-19H,3-4,7-8,10-11,14,16H2,1-2H3
• InChIKey: UREMCXBEWXCRFH-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 113.64 Ų
• 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	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]oxane-2,4-dione?

The IUPAC name of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]oxane-2,4-dione (CID 69057553) is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]oxane-2,4-dione.

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

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

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

The InChIKey is UREMCXBEWXCRFH-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/h5-6,9,12-13,15,18-19H,3-4,7-8,10-11,14,16H2,1-2H3.

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

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]oxane-2,4-dione has a molecular weight of 540.02 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]oxane-2,4-dione is sourced from PubChem (CID 69057553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).