2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenol;2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione

C65H69F12NO8 — CID 157221296

About 2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenol;2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione

2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenol;2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione (PubChem CID 157221296) has the molecular formula C65H69F12NO8 and a molecular weight of 1220.24 g/mol. Its IUPAC name is 2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenol;2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenol;2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione
• PubChem CID: 157221296
• Molecular Formula: C65H69F12NO8
• Molecular Weight: 1220.24 g/mol
• Exact Mass: 1219.48
• IUPAC Name: 2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenol;2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione
• SMILES: CCC(CC)(c1ccc(C#CC(OCOC)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(OCCCCCN2C(=O)c3ccccc3C2=O)c(C)c1.CCC(CC)(c1ccc(O)c(C)c1)c1ccc(C#CC(OCOC)(C(F)(F)F)C(F)(F)F)c(C)c1
• InChI: InChI=1S/C39H41F6NO5.C26H28F6O3/c1-6-36(7-2,29-16-15-28(26(3)23-29)19-20-37(38(40,41)42,39(43,44)45)51-25-49-5)30-17-18-33(27(4)24-30)50-22-12-8-11-21-46-34(47)31-13-9-10-14-32(31)35(46)48;1-6-23(7-2,21-10-11-22(33)18(4)15-21)20-9-8-19(17(3)14-20)12-13-24(25(27,28)29,26(30,31)32)35-16-34-5/h9-10,13-18,23-24H,6-8,11-12,21-22,25H2,1-5H3;8-11,14-15,33H,6-7,16H2,1-5H3
• InChIKey: ATADOPJVURYTCS-UHFFFAOYSA-N
• XLogP: 16.04
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1220.24
LogP ≤ 5	16.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenol;2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione?

The IUPAC name of 2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenol;2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione (CID 157221296) is 2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenol;2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione.

What is the SMILES notation for 2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenol;2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione?

The canonical SMILES for 2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenol;2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione is CCC(CC)(c1ccc(C#CC(OCOC)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(OCCCCCN2C(=O)c3ccccc3C2=O)c(C)c1.CCC(CC)(c1ccc(O)c(C)c1)c1ccc(C#CC(OCOC)(C(F)(F)F)C(F)(F)F)c(C)c1.

What is the InChIKey of 2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenol;2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione?

The InChIKey is ATADOPJVURYTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F6NO5.C26H28F6O3/c1-6-36(7-2,29-16-15-28(26(3)23-29)19-20-37(38(40,41)42,39(43,44)45)51-25-49-5)30-17-18-33(27(4)24-30)50-22-12-8-11-21-46-34(47)31-13-9-10-14-32(31)35(46)48;1-6-23(7-2,21-10-11-22(33)18(4)15-21)20-9-8-19(17(3)14-20)12-13-24(25(27,28)29,26(30,31)32)35-16-34-5/h9-10,13-18,23-24H,6-8,11-12,21-22,25H2,1-5H3;8-11,14-15,33H,6-7,16H2,1-5H3.

What are the key properties of 2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenol;2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione?

2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenol;2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione has a molecular weight of 1220.24 g/mol, XLogP of 16.04, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenol;2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione is sourced from PubChem (CID 157221296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).