4-[[4-[1,1-bis[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoic acid

C46H34F6O7 — CID 20603315

About 4-[[4-[1,1-bis[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoic acid

4-[[4-[1,1-bis[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoic acid (PubChem CID 20603315) has the molecular formula C46H34F6O7 and a molecular weight of 812.76 g/mol. Its IUPAC name is 4-[[4-[1,1-bis[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[1,1-bis[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoic acid
• PubChem CID: 20603315
• Molecular Formula: C46H34F6O7
• Molecular Weight: 812.76 g/mol
• Exact Mass: 812.22
• IUPAC Name: 4-[[4-[1,1-bis[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoic acid
• SMILES: CC(c1ccc(OCc2ccc(OC(F)=C(F)F)cc2)cc1)(c1ccc(OCc2ccc(OC(F)=C(F)F)cc2)cc1)c1ccc(OCc2ccc(C(=O)O)cc2)cc1
• InChI: InChI=1S/C46H34F6O7/c1-46(33-10-20-36(21-11-33)55-26-29-2-8-32(9-3-29)45(53)54,34-12-22-37(23-13-34)56-27-30-4-16-39(17-5-30)58-43(51)41(47)48)35-14-24-38(25-15-35)57-28-31-6-18-40(19-7-31)59-44(52)42(49)50/h2-25H,26-28H2,1H3,(H,53,54)
• InChIKey: UOHIYKPMOUPMPD-UHFFFAOYSA-N
• XLogP: 12.30
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.76
LogP ≤ 5	12.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1,1-bis[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[4-[1,1-bis[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoic acid (CID 20603315) is 4-[[4-[1,1-bis[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[4-[1,1-bis[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[4-[1,1-bis[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoic acid is CC(c1ccc(OCc2ccc(OC(F)=C(F)F)cc2)cc1)(c1ccc(OCc2ccc(OC(F)=C(F)F)cc2)cc1)c1ccc(OCc2ccc(C(=O)O)cc2)cc1.

What is the InChIKey of 4-[[4-[1,1-bis[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoic acid?

The InChIKey is UOHIYKPMOUPMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34F6O7/c1-46(33-10-20-36(21-11-33)55-26-29-2-8-32(9-3-29)45(53)54,34-12-22-37(23-13-34)56-27-30-4-16-39(17-5-30)58-43(51)41(47)48)35-14-24-38(25-15-35)57-28-31-6-18-40(19-7-31)59-44(52)42(49)50/h2-25H,26-28H2,1H3,(H,53,54).

What are the key properties of 4-[[4-[1,1-bis[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoic acid?

4-[[4-[1,1-bis[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoic acid has a molecular weight of 812.76 g/mol, XLogP of 12.30, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[1,1-bis[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 20603315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).