3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-6-methylphenyl]-2-methylphenyl]propan-1-amine;bis(3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-(2-pentylphenyl)-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine)

C106H115Cl6F6N5O7 — CID 123427726

About 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-6-methylphenyl]-2-methylphenyl]propan-1-amine;bis(3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-(2-pentylphenyl)-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine)

3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-6-methylphenyl]-2-methylphenyl]propan-1-amine;bis(3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-(2-pentylphenyl)-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine) (PubChem CID 123427726) has the molecular formula C106H115Cl6F6N5O7 and a molecular weight of 1897.82 g/mol. Its IUPAC name is 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-6-methylphenyl]-2-methylphenyl]propan-1-amine;bis(3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-(2-pentylphenyl)-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine).

Molecular Properties

• Compound Name: 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-6-methylphenyl]-2-methylphenyl]propan-1-amine;bis(3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-(2-pentylphenyl)-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine)
• PubChem CID: 123427726
• Molecular Formula: C106H115Cl6F6N5O7
• Molecular Weight: 1897.82 g/mol
• Exact Mass: 1893.68
• IUPAC Name: 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-6-methylphenyl]-2-methylphenyl]propan-1-amine;bis(3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-(2-pentylphenyl)-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine)
• SMILES: CCCCCc1ccccc1-c1cc(C(F)(F)F)c(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cn1.CCCCCc1ccccc1-c1cc(C(F)(F)F)c(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cn1.COCCCc1cccc(C)c1-c1ccc(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1
• InChI: InChI=1S/C36H41Cl2NO3.2C35H37Cl2F3N2O2/c1-24-19-33(37)36(34(38)20-24)42-18-17-41-31-13-10-27(11-14-31)22-30(23-39)32-15-12-29(21-26(32)3)35-25(2)7-5-8-28(35)9-6-16-40-4;2*1-3-4-5-8-25-9-6-7-10-28(25)33-20-30(35(38,39)40)29(22-42-33)26(21-41)19-24-11-13-27(14-12-24)43-15-16-44-34-31(36)17-23(2)18-32(34)37/h5,7-8,10-15,19-21,30H,6,9,16-18,22-23,39H2,1-4H3;2*6-7,9-14,17-18,20,22,26H,3-5,8,15-16,19,21,41H2,1-2H3
• InChIKey: CZUGYXJYUPTNPW-UHFFFAOYSA-N
• XLogP: 28.62
• TPSA: 168.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 42
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1897.82
LogP ≤ 5	28.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-6-methylphenyl]-2-methylphenyl]propan-1-amine;bis(3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-(2-pentylphenyl)-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine)?

The IUPAC name of 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-6-methylphenyl]-2-methylphenyl]propan-1-amine;bis(3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-(2-pentylphenyl)-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine) (CID 123427726) is 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-6-methylphenyl]-2-methylphenyl]propan-1-amine;bis(3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-(2-pentylphenyl)-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine).

What is the SMILES notation for 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-6-methylphenyl]-2-methylphenyl]propan-1-amine;bis(3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-(2-pentylphenyl)-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine)?

The canonical SMILES for 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-6-methylphenyl]-2-methylphenyl]propan-1-amine;bis(3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-(2-pentylphenyl)-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine) is CCCCCc1ccccc1-c1cc(C(F)(F)F)c(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cn1.CCCCCc1ccccc1-c1cc(C(F)(F)F)c(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cn1.COCCCc1cccc(C)c1-c1ccc(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1.

What is the InChIKey of 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-6-methylphenyl]-2-methylphenyl]propan-1-amine;bis(3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-(2-pentylphenyl)-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine)?

The InChIKey is CZUGYXJYUPTNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41Cl2NO3.2C35H37Cl2F3N2O2/c1-24-19-33(37)36(34(38)20-24)42-18-17-41-31-13-10-27(11-14-31)22-30(23-39)32-15-12-29(21-26(32)3)35-25(2)7-5-8-28(35)9-6-16-40-4;2*1-3-4-5-8-25-9-6-7-10-28(25)33-20-30(35(38,39)40)29(22-42-33)26(21-41)19-24-11-13-27(14-12-24)43-15-16-44-34-31(36)17-23(2)18-32(34)37/h5,7-8,10-15,19-21,30H,6,9,16-18,22-23,39H2,1-4H3;2*6-7,9-14,17-18,20,22,26H,3-5,8,15-16,19,21,41H2,1-2H3.

What are the key properties of 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-6-methylphenyl]-2-methylphenyl]propan-1-amine;bis(3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-(2-pentylphenyl)-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine)?

3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-6-methylphenyl]-2-methylphenyl]propan-1-amine;bis(3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-(2-pentylphenyl)-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine) has a molecular weight of 1897.82 g/mol, XLogP of 28.62, 42 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-6-methylphenyl]-2-methylphenyl]propan-1-amine;bis(3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-(2-pentylphenyl)-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine) is sourced from PubChem (CID 123427726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).