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

C76H78F12N2O9 — CID 157271625

IUPAC2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione;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
SMILESCCC(CC)(c1ccc(C#CC(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(OCCCCCN2C(=O)c3ccccc3C2=O)c(C)c1.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
InChIInChI=1S/C39H41F6NO5.C37H37F6NO4/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;1-5-34(6-2,27-15-14-26(24(3)22-27)18-19-35(47,36(38,39)40)37(41,42)43)28-16-17-31(25(4)23-28)48-21-11-7-10-20-44-32(45)29-12-8-9-13-30(29)33(44)46/h9-10,13-18,23-24H,6-8,11-12,21-22,25H2,1-5H3;8-9,12-17,22-23,47H,5-7,10-11,20-21H2,1-4H3
InChIKeyAYPLBKMBSAHYCN-UHFFFAOYSA-N
MW1391.44 g/mol
LogP17.55
Rot. Bonds25

About 2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione;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-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione;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 157271625) has the molecular formula C76H78F12N2O9 and a molecular weight of 1391.44 g/mol. Its IUPAC name is 2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione;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 Name2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione;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 CID157271625
Molecular FormulaC76H78F12N2O9
Molecular Weight1391.44 g/mol
Exact Mass1390.55
IUPAC Name2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione;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
SMILESCCC(CC)(c1ccc(C#CC(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(OCCCCCN2C(=O)c3ccccc3C2=O)c(C)c1.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
InChIInChI=1S/C39H41F6NO5.C37H37F6NO4/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;1-5-34(6-2,27-15-14-26(24(3)22-27)18-19-35(47,36(38,39)40)37(41,42)43)28-16-17-31(25(4)23-28)48-21-11-7-10-20-44-32(45)29-12-8-9-13-30(29)33(44)46/h9-10,13-18,23-24H,6-8,11-12,21-22,25H2,1-5H3;8-9,12-17,22-23,47H,5-7,10-11,20-21H2,1-4H3
InChIKeyAYPLBKMBSAHYCN-UHFFFAOYSA-N
XLogP17.55
TPSA131.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001391.44
LogP ≤ 517.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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

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Related Compounds

[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]phenyl]propan-2-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 20588767
2-[5-(4-{1-Ethyl-1-[3-methyl4-((E)4,4,4-trifluoro-3-hydroxy-3-trifluoromethyl-but-1-enyl)-phenyl]-propyl}-2-methyl-phenoxy)-pentyl]-isoindole-1,3-dione
CID 58598317
2-[5-(4-{1-Ethyl-1-[3-methyl4-(4,4,4-trifluoro-3-methoxymethoxy-3-trifluoromethyl-but-1-ynyl)-phenyl]-propyl}-2-methyl-phenoxy)-pentyl]-isoindole-1,3-dione
CID 58598463
2-[5-(4-{1-Ethyl-1-[3-methyl4-(4,4,4-trifluoro-3-hydroxy-3-trifluoromethyl-but-1-ynyl)-phenyl]-propyl}-2-methyl-phenoxy)-pentyl]-isoindole-1,3-dione
CID 58598472
2-[5-(4-{1-Ethyl-1-[3-methyl4-((E)4,4,4-trifluoro-3-methoxymethoxy-3-trifluoromethyl-but-1-enyl)-phenyl]-propyl}-2-methyl-phenoxy)-pentyl]-isoindole-1,3-dione
CID 58598494
2-[5-[2-Methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione
CID 76827202
2-[5-[2-Methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione
CID 76827249
[4-[2-[4-(1,3-Dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 88424331
[4-[1,1,1,3,3,3-hexafluoro-2-[4-(1-hydroxy-3-oxo-2-prop-2-enyl-1H-isoindole-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 141796953
5-[[(2R)-2-[[4-[4-(aminomethyl)phenoxy]-2-(trifluoromethyl)phenyl]methyl]cyclopropyl]methyl]-2-[[4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]methyl]isoindole-1,3-dione
CID 145108434
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
1,2,3,4,5,6-Hexamethylbenzene;5-(3-hydroxy-4-methylphenyl)-2-methylphenol;4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;1,2,3,4,5-pentamethylbenzene;1,2,4,5-tetramethylbenzene
CID 157929027

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione;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-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione;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 157271625) is 2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione;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-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione;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-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione;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(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(OCCCCCN2C(=O)c3ccccc3C2=O)c(C)c1.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.
What is the InChIKey of 2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione;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 AYPLBKMBSAHYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F6NO5.C37H37F6NO4/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;1-5-34(6-2,27-15-14-26(24(3)22-27)18-19-35(47,36(38,39)40)37(41,42)43)28-16-17-31(25(4)23-28)48-21-11-7-10-20-44-32(45)29-12-8-9-13-30(29)33(44)46/h9-10,13-18,23-24H,6-8,11-12,21-22,25H2,1-5H3;8-9,12-17,22-23,47H,5-7,10-11,20-21H2,1-4H3.
What are the key properties of 2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione;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-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione;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 1391.44 g/mol, XLogP of 17.55, 25 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione;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 157271625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).