2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-5-[17-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-9-methylheptadecoxy]-1,3-difluorobenzene

C46H47F15O4 — CID 134273829

About 2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-5-[17-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-9-methylheptadecoxy]-1,3-difluorobenzene

2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-5-[17-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-9-methylheptadecoxy]-1,3-difluorobenzene (PubChem CID 134273829) has the molecular formula C46H47F15O4 and a molecular weight of 948.85 g/mol. Its IUPAC name is 2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-5-[17-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-9-methylheptadecoxy]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-5-[17-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-9-methylheptadecoxy]-1,3-difluorobenzene
• PubChem CID: 134273829
• Molecular Formula: C46H47F15O4
• Molecular Weight: 948.85 g/mol
• Exact Mass: 948.32
• IUPAC Name: 2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-5-[17-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-9-methylheptadecoxy]-1,3-difluorobenzene
• SMILES: Cc1c(F)cc(OC(F)(F)c2c(F)cc(OCCCCCCCCC(C)CCCCCCCCOc3cc(F)c(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)cc2F)cc1F
• InChI: InChI=1S/C46H47F15O4/c1-27(15-11-7-3-5-9-13-17-62-29-19-37(51)42(38(52)20-29)45(58,59)64-31-23-33(47)28(2)34(48)24-31)16-12-8-4-6-10-14-18-63-30-21-39(53)43(40(54)22-30)46(60,61)65-32-25-35(49)41(36(50)26-32)44(55,56)57/h19-27H,3-18H2,1-2H3
• InChIKey: ZNYCHRGQNWMJAV-UHFFFAOYSA-N
• XLogP: 15.94
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 26
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.85
LogP ≤ 5	15.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-5-[17-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-9-methylheptadecoxy]-1,3-difluorobenzene?

The IUPAC name of 2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-5-[17-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-9-methylheptadecoxy]-1,3-difluorobenzene (CID 134273829) is 2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-5-[17-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-9-methylheptadecoxy]-1,3-difluorobenzene.

What is the SMILES notation for 2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-5-[17-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-9-methylheptadecoxy]-1,3-difluorobenzene?

The canonical SMILES for 2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-5-[17-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-9-methylheptadecoxy]-1,3-difluorobenzene is Cc1c(F)cc(OC(F)(F)c2c(F)cc(OCCCCCCCCC(C)CCCCCCCCOc3cc(F)c(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)cc2F)cc1F.

What is the InChIKey of 2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-5-[17-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-9-methylheptadecoxy]-1,3-difluorobenzene?

The InChIKey is ZNYCHRGQNWMJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47F15O4/c1-27(15-11-7-3-5-9-13-17-62-29-19-37(51)42(38(52)20-29)45(58,59)64-31-23-33(47)28(2)34(48)24-31)16-12-8-4-6-10-14-18-63-30-21-39(53)43(40(54)22-30)46(60,61)65-32-25-35(49)41(36(50)26-32)44(55,56)57/h19-27H,3-18H2,1-2H3.

What are the key properties of 2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-5-[17-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-9-methylheptadecoxy]-1,3-difluorobenzene?

2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-5-[17-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-9-methylheptadecoxy]-1,3-difluorobenzene has a molecular weight of 948.85 g/mol, XLogP of 15.94, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-5-[17-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-9-methylheptadecoxy]-1,3-difluorobenzene is sourced from PubChem (CID 134273829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).