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

C39H41F6NO5 — CID 58598463

IUPAC2-[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(OCOC)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(OCCCCCN2C(=O)c3ccccc3C2=O)c(C)c1
InChIInChI=1S/C39H41F6NO5/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/h9-10,13-18,23-24H,6-8,11-12,21-22,25H2,1-5H3
InChIKeyRHSVJBODFGBBCO-UHFFFAOYSA-N
MW717.75 g/mol
LogP9.09
Rot. Bonds14

About 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-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione (PubChem CID 58598463) has the molecular formula C39H41F6NO5 and a molecular weight of 717.75 g/mol. Its IUPAC name is 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-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione
PubChem CID58598463
Molecular FormulaC39H41F6NO5
Molecular Weight717.75 g/mol
Exact Mass717.29
IUPAC Name2-[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(OCOC)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(OCCCCCN2C(=O)c3ccccc3C2=O)c(C)c1
InChIInChI=1S/C39H41F6NO5/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/h9-10,13-18,23-24H,6-8,11-12,21-22,25H2,1-5H3
InChIKeyRHSVJBODFGBBCO-UHFFFAOYSA-N
XLogP9.09
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.75
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(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
[3-[2-(2,4-Difluorophenyl)ethynyl]-4-methoxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone
CID 46947587
7-methyl-1-oxo-2-(4-trifluoromethoxy-benzyl)-2,3-dihydro-1H-isoindole-5-carboxylic acid ethyl ester
CID 53311334
7-methyl-5-(2-phenylethynyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 57949581
1,3-Dihydroisoindol-2-yl-[2-methyl-4-phenylmethoxy-5-(trifluoromethyl)phenyl]methanone
CID 58245959
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-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-[[4-[3,5-Bis(trifluoromethyl)phenoxy]phenyl]methyl]isoindole-1,3-dione
CID 58626859
{2'-[(Benzoyl-ethyl-amino)-methyl]-6-methoxy-4'-trifluoromethyl-biphenyl-3-yl}-acetic acid ethyl ester
CID 66606963
2-Cyclopentyl-4-[[4-[2-(4-fluorophenyl)propan-2-yl]phenoxy]methyl]isoindole-1,3-dione
CID 67628395

Frequently Asked Questions

What is the IUPAC name of 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-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione (CID 58598463) is 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-(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-(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.
What is the InChIKey of 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 RHSVJBODFGBBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F6NO5/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/h9-10,13-18,23-24H,6-8,11-12,21-22,25H2,1-5H3.
What are the key properties of 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-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione has a molecular weight of 717.75 g/mol, XLogP of 9.09, 14 rotatable bonds, 0 hydrogen bond donors, and 5 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-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione is sourced from PubChem (CID 58598463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).