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

C28H30ClN3O6S — CID 135430236

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

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-(4-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione (PubChem CID 135430236) has the molecular formula C28H30ClN3O6S and a molecular weight of 572.08 g/mol. Its IUPAC name is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-(4-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-(4-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione
• PubChem CID: 135430236
• Molecular Formula: C28H30ClN3O6S
• Molecular Weight: 572.08 g/mol
• Exact Mass: 571.15
• IUPAC Name: 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-(4-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione
• SMILES: COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3n[nH]c(-c4ccc(O)cc4)n3)C(=O)O2)cc1Cl
• InChI: InChI=1S/C28H30ClN3O6S/c1-36-22-14-23(37-2)20(29)13-17(22)11-12-28(18-5-3-4-6-18)15-21(34)24(26(35)38-28)39-27-30-25(31-32-27)16-7-9-19(33)10-8-16/h7-10,13-14,18,24,33H,3-6,11-12,15H2,1-2H3,(H,30,31,32)
• InChIKey: ZQMORFNLEURIMB-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 123.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.08
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
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-[[5-(4-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione?

The IUPAC name of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-(4-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione (CID 135430236) is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-(4-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione.

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

The canonical SMILES for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-(4-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione is COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3n[nH]c(-c4ccc(O)cc4)n3)C(=O)O2)cc1Cl.

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

The InChIKey is ZQMORFNLEURIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O6S/c1-36-22-14-23(37-2)20(29)13-17(22)11-12-28(18-5-3-4-6-18)15-21(34)24(26(35)38-28)39-27-30-25(31-32-27)16-7-9-19(33)10-8-16/h7-10,13-14,18,24,33H,3-6,11-12,15H2,1-2H3,(H,30,31,32).

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

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-(4-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione has a molecular weight of 572.08 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 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-[[5-(4-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione is sourced from PubChem (CID 135430236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).