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

C39H43F6NO5 — CID 58598494

IUPAC2-[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
InChIInChI=1S/C39H43F6NO5/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/h9-10,13-20,23-24H,6-8,11-12,21-22,25H2,1-5H3/b20-19+
InChIKeyRARFNCJNCYWWMK-FMQUCBEESA-N
MW719.76 g/mol
LogP9.75
Rot. Bonds16

About 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-[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 58598494) has the molecular formula C39H43F6NO5 and a molecular weight of 719.76 g/mol. Its IUPAC name is 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-[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 CID58598494
Molecular FormulaC39H43F6NO5
Molecular Weight719.76 g/mol
Exact Mass719.30
IUPAC Name2-[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
InChIInChI=1S/C39H43F6NO5/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/h9-10,13-20,23-24H,6-8,11-12,21-22,25H2,1-5H3/b20-19+
InChIKeyRARFNCJNCYWWMK-FMQUCBEESA-N
XLogP9.75
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.76
LogP ≤ 59.75
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'}

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Frequently Asked Questions

What is the IUPAC name of 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-[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 58598494) is 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-[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-[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.
What is the InChIKey of 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 RARFNCJNCYWWMK-FMQUCBEESA-N. The full InChI is InChI=1S/C39H43F6NO5/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/h9-10,13-20,23-24H,6-8,11-12,21-22,25H2,1-5H3/b20-19+.
What are the key properties of 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-[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 719.76 g/mol, XLogP of 9.75, 16 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-[(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 58598494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).