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

C37H37F6NO4 — CID 58598472

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
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
InChIInChI=1S/C37H37F6NO4/c1-5-34(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/h8-9,12-17,22-23,47H,5-7,10-11,20-21H2,1-4H3
InChIKeyVCEWQSGYODCHJY-UHFFFAOYSA-N
MW673.69 g/mol
LogP8.46
Rot. Bonds11

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-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione (PubChem CID 58598472) has the molecular formula C37H37F6NO4 and a molecular weight of 673.69 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.

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
PubChem CID58598472
Molecular FormulaC37H37F6NO4
Molecular Weight673.69 g/mol
Exact Mass673.26
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
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
InChIInChI=1S/C37H37F6NO4/c1-5-34(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/h8-9,12-17,22-23,47H,5-7,10-11,20-21H2,1-4H3
InChIKeyVCEWQSGYODCHJY-UHFFFAOYSA-N
XLogP8.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.69
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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?
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 (CID 58598472) 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.
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?
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 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.
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?
The InChIKey is VCEWQSGYODCHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F6NO4/c1-5-34(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/h8-9,12-17,22-23,47H,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-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione has a molecular weight of 673.69 g/mol, XLogP of 8.46, 11 rotatable bonds, 1 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 58598472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).