[3-(difluoromethyl)-4-[3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propanoyloxy]phenyl] 3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propanoate

C31H28F4O8 — CID 21036029

About [3-(difluoromethyl)-4-[3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propanoyloxy]phenyl] 3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propanoate

[3-(difluoromethyl)-4-[3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propanoyloxy]phenyl] 3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propanoate (PubChem CID 21036029) has the molecular formula C31H28F4O8 and a molecular weight of 604.55 g/mol. Its IUPAC name is [3-(difluoromethyl)-4-[3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propanoyloxy]phenyl] 3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propanoate.

Molecular Properties

• Compound Name: [3-(difluoromethyl)-4-[3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propanoyloxy]phenyl] 3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propanoate
• PubChem CID: 21036029
• Molecular Formula: C31H28F4O8
• Molecular Weight: 604.55 g/mol
• Exact Mass: 604.17
• IUPAC Name: [3-(difluoromethyl)-4-[3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propanoyloxy]phenyl] 3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propanoate
• SMILES: O=C(CCc1ccc(OCC2CO2)c(F)c1)Oc1ccc(OC(=O)CCc2ccc(OCC3CO3)c(F)c2)c(C(F)F)c1
• InChI: InChI=1S/C31H28F4O8/c32-24-11-18(1-6-27(24)40-16-21-14-38-21)3-9-29(36)42-20-5-8-26(23(13-20)31(34)35)43-30(37)10-4-19-2-7-28(25(33)12-19)41-17-22-15-39-22/h1-2,5-8,11-13,21-22,31H,3-4,9-10,14-17H2
• InChIKey: HKYYCADJQFLWLX-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 96.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.55
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)-4-[3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propanoyloxy]phenyl] 3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propanoate?

The IUPAC name of [3-(difluoromethyl)-4-[3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propanoyloxy]phenyl] 3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propanoate (CID 21036029) is [3-(difluoromethyl)-4-[3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propanoyloxy]phenyl] 3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propanoate.

What is the SMILES notation for [3-(difluoromethyl)-4-[3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propanoyloxy]phenyl] 3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propanoate?

The canonical SMILES for [3-(difluoromethyl)-4-[3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propanoyloxy]phenyl] 3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propanoate is O=C(CCc1ccc(OCC2CO2)c(F)c1)Oc1ccc(OC(=O)CCc2ccc(OCC3CO3)c(F)c2)c(C(F)F)c1.

What is the InChIKey of [3-(difluoromethyl)-4-[3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propanoyloxy]phenyl] 3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propanoate?

The InChIKey is HKYYCADJQFLWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F4O8/c32-24-11-18(1-6-27(24)40-16-21-14-38-21)3-9-29(36)42-20-5-8-26(23(13-20)31(34)35)43-30(37)10-4-19-2-7-28(25(33)12-19)41-17-22-15-39-22/h1-2,5-8,11-13,21-22,31H,3-4,9-10,14-17H2.

What are the key properties of [3-(difluoromethyl)-4-[3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propanoyloxy]phenyl] 3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propanoate?

[3-(difluoromethyl)-4-[3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propanoyloxy]phenyl] 3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propanoate has a molecular weight of 604.55 g/mol, XLogP of 5.53, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(difluoromethyl)-4-[3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propanoyloxy]phenyl] 3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propanoate is sourced from PubChem (CID 21036029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).