3-[8-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(difluoromethoxy)phenoxy]-4-oxooctyl]sulfanyloxolan-2-one

C26H27Cl2F2NO6S — CID 159932243

About 3-[8-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(difluoromethoxy)phenoxy]-4-oxooctyl]sulfanyloxolan-2-one

3-[8-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(difluoromethoxy)phenoxy]-4-oxooctyl]sulfanyloxolan-2-one (PubChem CID 159932243) has the molecular formula C26H27Cl2F2NO6S and a molecular weight of 590.47 g/mol. Its IUPAC name is 3-[8-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(difluoromethoxy)phenoxy]-4-oxooctyl]sulfanyloxolan-2-one.

Molecular Properties

• Compound Name: 3-[8-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(difluoromethoxy)phenoxy]-4-oxooctyl]sulfanyloxolan-2-one
• PubChem CID: 159932243
• Molecular Formula: C26H27Cl2F2NO6S
• Molecular Weight: 590.47 g/mol
• Exact Mass: 589.09
• IUPAC Name: 3-[8-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(difluoromethoxy)phenoxy]-4-oxooctyl]sulfanyloxolan-2-one
• SMILES: O=C(CCCCOc1cc(C(=O)Cc2c(Cl)cncc2Cl)ccc1OC(F)F)CCCSC1CCOC1=O
• InChI: InChI=1S/C26H27Cl2F2NO6S/c27-19-14-31-15-20(28)18(19)13-21(33)16-6-7-22(37-26(29)30)23(12-16)35-9-2-1-4-17(32)5-3-11-38-24-8-10-36-25(24)34/h6-7,12,14-15,24,26H,1-5,8-11,13H2
• InChIKey: NZUDCEUUOJKPFY-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 91.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.47
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[8-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(difluoromethoxy)phenoxy]-4-oxooctyl]sulfanyloxolan-2-one?

The IUPAC name of 3-[8-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(difluoromethoxy)phenoxy]-4-oxooctyl]sulfanyloxolan-2-one (CID 159932243) is 3-[8-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(difluoromethoxy)phenoxy]-4-oxooctyl]sulfanyloxolan-2-one.

What is the SMILES notation for 3-[8-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(difluoromethoxy)phenoxy]-4-oxooctyl]sulfanyloxolan-2-one?

The canonical SMILES for 3-[8-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(difluoromethoxy)phenoxy]-4-oxooctyl]sulfanyloxolan-2-one is O=C(CCCCOc1cc(C(=O)Cc2c(Cl)cncc2Cl)ccc1OC(F)F)CCCSC1CCOC1=O.

What is the InChIKey of 3-[8-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(difluoromethoxy)phenoxy]-4-oxooctyl]sulfanyloxolan-2-one?

The InChIKey is NZUDCEUUOJKPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2F2NO6S/c27-19-14-31-15-20(28)18(19)13-21(33)16-6-7-22(37-26(29)30)23(12-16)35-9-2-1-4-17(32)5-3-11-38-24-8-10-36-25(24)34/h6-7,12,14-15,24,26H,1-5,8-11,13H2.

What are the key properties of 3-[8-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(difluoromethoxy)phenoxy]-4-oxooctyl]sulfanyloxolan-2-one?

3-[8-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(difluoromethoxy)phenoxy]-4-oxooctyl]sulfanyloxolan-2-one has a molecular weight of 590.47 g/mol, XLogP of 6.36, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(difluoromethoxy)phenoxy]-4-oxooctyl]sulfanyloxolan-2-one is sourced from PubChem (CID 159932243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).