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

C65H73F12NO8 — CID 161015240

IUPAC2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenol;2-[5-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione
SMILESCCC(CC)(c1ccc(/C=C/C(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=C/C(OCOC)(C(F)(F)F)C(F)(F)F)c(C)c1
InChIInChI=1S/C39H43F6NO5.C26H30F6O3/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/h9-10,13-20,23-24H,6-8,11-12,21-22,25H2,1-5H3;8-15,33H,6-7,16H2,1-5H3/b20-19+;13-12+
InChIKeyTXQDNYBYGHBJBX-NKWRPBLGSA-N
MW1224.27 g/mol
LogP17.36
Rot. Bonds25

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

2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenol;2-[5-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione (PubChem CID 161015240) has the molecular formula C65H73F12NO8 and a molecular weight of 1224.27 g/mol. Its IUPAC name is 2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenol;2-[5-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenol;2-[5-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione
PubChem CID161015240
Molecular FormulaC65H73F12NO8
Molecular Weight1224.27 g/mol
Exact Mass1223.51
IUPAC Name2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenol;2-[5-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione
SMILESCCC(CC)(c1ccc(/C=C/C(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=C/C(OCOC)(C(F)(F)F)C(F)(F)F)c(C)c1
InChIInChI=1S/C39H43F6NO5.C26H30F6O3/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/h9-10,13-20,23-24H,6-8,11-12,21-22,25H2,1-5H3;8-15,33H,6-7,16H2,1-5H3/b20-19+;13-12+
InChIKeyTXQDNYBYGHBJBX-NKWRPBLGSA-N
XLogP17.36
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001224.27
LogP ≤ 517.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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

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Related Compounds

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3-[4-[3-[[Methyl-(4-phenoxybenzoyl)amino]methyl]phenyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
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[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-[3-[2,3-Dimethyl-4-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]phenoxy]propyl]isoindole-1,3-dione
CID 58589199
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenol;2-[5-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione?
The IUPAC name of 2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenol;2-[5-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione (CID 161015240) is 2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenol;2-[5-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione.
What is the SMILES notation for 2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenol;2-[5-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione?
The canonical SMILES for 2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenol;2-[5-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione is CCC(CC)(c1ccc(/C=C/C(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=C/C(OCOC)(C(F)(F)F)C(F)(F)F)c(C)c1.
What is the InChIKey of 2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenol;2-[5-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione?
The InChIKey is TXQDNYBYGHBJBX-NKWRPBLGSA-N. The full InChI is InChI=1S/C39H43F6NO5.C26H30F6O3/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/h9-10,13-20,23-24H,6-8,11-12,21-22,25H2,1-5H3;8-15,33H,6-7,16H2,1-5H3/b20-19+;13-12+.
What are the key properties of 2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenol;2-[5-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione?
2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenol;2-[5-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione has a molecular weight of 1224.27 g/mol, XLogP of 17.36, 25 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-[(E)-4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenol;2-[5-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione is sourced from PubChem (CID 161015240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).