1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-prop-2-ynoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-(2-hydroxy-3-prop-2-ynoxypropoxy)propan-2-ol

C25H40F4O13 — CID 160855243

About 1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-prop-2-ynoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-(2-hydroxy-3-prop-2-ynoxypropoxy)propan-2-ol

1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-prop-2-ynoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-(2-hydroxy-3-prop-2-ynoxypropoxy)propan-2-ol (PubChem CID 160855243) has the molecular formula C25H40F4O13 and a molecular weight of 624.57 g/mol. Its IUPAC name is 1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-prop-2-ynoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-(2-hydroxy-3-prop-2-ynoxypropoxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-prop-2-ynoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-(2-hydroxy-3-prop-2-ynoxypropoxy)propan-2-ol
• PubChem CID: 160855243
• Molecular Formula: C25H40F4O13
• Molecular Weight: 624.57 g/mol
• Exact Mass: 624.24
• IUPAC Name: 1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-prop-2-ynoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-(2-hydroxy-3-prop-2-ynoxypropoxy)propan-2-ol
• SMILES: C#CCOCC(O)COCC(O)COCCOCOCC(F)(F)OC(F)(F)COCC(O)COCC(O)COCC#C
• InChI: InChI=1S/C25H40F4O13/c1-3-5-34-9-20(30)12-38-14-22(32)11-36-7-8-37-19-41-18-25(28,29)42-24(26,27)17-40-16-23(33)15-39-13-21(31)10-35-6-4-2/h1-2,20-23,30-33H,5-19H2
• InChIKey: SJTSIOGYILWPNJ-UHFFFAOYSA-N
• XLogP: -1.01
• TPSA: 163.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.57
LogP ≤ 5	-1.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-prop-2-ynoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-(2-hydroxy-3-prop-2-ynoxypropoxy)propan-2-ol?

The IUPAC name of 1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-prop-2-ynoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-(2-hydroxy-3-prop-2-ynoxypropoxy)propan-2-ol (CID 160855243) is 1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-prop-2-ynoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-(2-hydroxy-3-prop-2-ynoxypropoxy)propan-2-ol.

What is the SMILES notation for 1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-prop-2-ynoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-(2-hydroxy-3-prop-2-ynoxypropoxy)propan-2-ol?

The canonical SMILES for 1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-prop-2-ynoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-(2-hydroxy-3-prop-2-ynoxypropoxy)propan-2-ol is C#CCOCC(O)COCC(O)COCCOCOCC(F)(F)OC(F)(F)COCC(O)COCC(O)COCC#C.

What is the InChIKey of 1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-prop-2-ynoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-(2-hydroxy-3-prop-2-ynoxypropoxy)propan-2-ol?

The InChIKey is SJTSIOGYILWPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40F4O13/c1-3-5-34-9-20(30)12-38-14-22(32)11-36-7-8-37-19-41-18-25(28,29)42-24(26,27)17-40-16-23(33)15-39-13-21(31)10-35-6-4-2/h1-2,20-23,30-33H,5-19H2.

What are the key properties of 1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-prop-2-ynoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-(2-hydroxy-3-prop-2-ynoxypropoxy)propan-2-ol?

1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-prop-2-ynoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-(2-hydroxy-3-prop-2-ynoxypropoxy)propan-2-ol has a molecular weight of 624.57 g/mol, XLogP of -1.01, 29 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-prop-2-ynoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-(2-hydroxy-3-prop-2-ynoxypropoxy)propan-2-ol is sourced from PubChem (CID 160855243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).