5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methoxy-3-prop-2-ynoxyphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-(4-methoxy-3-prop-2-ynoxyphenyl)isoindole-1,3-dione

C39H24F6N2O8 — CID 166778242

IUPAC5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methoxy-3-prop-2-ynoxyphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-(4-methoxy-3-prop-2-ynoxyphenyl)isoindole-1,3-dione
SMILESC#CCOc1cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4ccc(OC)c(OCC#C)c4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)ccc1OC
InChIInChI=1S/C39H24F6N2O8/c1-5-15-54-31-19-23(9-13-29(31)52-3)46-33(48)25-11-7-21(17-27(25)35(46)50)37(38(40,41)42,39(43,44)45)22-8-12-26-28(18-22)36(51)47(34(26)49)24-10-14-30(53-4)32(20-24)55-16-6-2/h1-2,7-14,17-20H,15-16H2,3-4H3
InChIKeyPLGVNVDLJSPJPU-UHFFFAOYSA-N
MW762.61 g/mol
LogP6.74
Rot. Bonds10

About 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methoxy-3-prop-2-ynoxyphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-(4-methoxy-3-prop-2-ynoxyphenyl)isoindole-1,3-dione

5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methoxy-3-prop-2-ynoxyphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-(4-methoxy-3-prop-2-ynoxyphenyl)isoindole-1,3-dione (PubChem CID 166778242) has the molecular formula C39H24F6N2O8 and a molecular weight of 762.61 g/mol. Its IUPAC name is 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methoxy-3-prop-2-ynoxyphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-(4-methoxy-3-prop-2-ynoxyphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methoxy-3-prop-2-ynoxyphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-(4-methoxy-3-prop-2-ynoxyphenyl)isoindole-1,3-dione
PubChem CID166778242
Molecular FormulaC39H24F6N2O8
Molecular Weight762.61 g/mol
Exact Mass762.14
IUPAC Name5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methoxy-3-prop-2-ynoxyphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-(4-methoxy-3-prop-2-ynoxyphenyl)isoindole-1,3-dione
SMILESC#CCOc1cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4ccc(OC)c(OCC#C)c4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)ccc1OC
InChIInChI=1S/C39H24F6N2O8/c1-5-15-54-31-19-23(9-13-29(31)52-3)46-33(48)25-11-7-21(17-27(25)35(46)50)37(38(40,41)42,39(43,44)45)22-8-12-26-28(18-22)36(51)47(34(26)49)24-10-14-30(53-4)32(20-24)55-16-6-2/h1-2,7-14,17-20H,15-16H2,3-4H3
InChIKeyPLGVNVDLJSPJPU-UHFFFAOYSA-N
XLogP6.74
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.61
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methoxy-3-prop-2-ynoxyphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-(4-methoxy-3-prop-2-ynoxyphenyl)isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]-6-phenyl-3H-isoindol-1-one
CID 17989325
2-[4-[2-[Di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]-5-phenylisoindole-1,3-dione
CID 17989356
carbonylbis[(1,3-dioxo-1,3-dihydro-2H-isoindole-5,2-diyl)-3,1-phenylene] diacetate
CID 1149120
5,5'-(1,1,1,3,3,3-hexafluoro-2,2-propanediyl)bis[2-(4-phenoxyphenyl)-1H-isoindole-1,3(2H)-dione]
CID 45926778
2-(3,4-dimethoxyphenyl)-5-methyl-1H-isoindole-1,3(2H)-dione
CID 698855
2-[3-(Cyclopentyloxy)-4-methoxyphenyl]-1,3-isoindolindione
CID 53901237
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methyl-2-[4-(2-phenylmethoxyethyl)phenyl]benzamide
CID 10097540
5-Fluoro-2-[3-methoxy-4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-isoindole-1,3-dione
CID 17989337
2-[3-Methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[4-(trifluoromethyl)phenoxy]isoindole-1,3-dione
CID 17989430
5-[1,1,1,3,3,3-Hexafluoro-2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
CID 18714643
2-[4-(4-Aminophenoxy)phenyl]-5-[2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
CID 19914845
5-[1,1,1,3,3,3-Hexafluoro-2-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
CID 20663740

Frequently Asked Questions

What is the IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methoxy-3-prop-2-ynoxyphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-(4-methoxy-3-prop-2-ynoxyphenyl)isoindole-1,3-dione?
The IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methoxy-3-prop-2-ynoxyphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-(4-methoxy-3-prop-2-ynoxyphenyl)isoindole-1,3-dione (CID 166778242) is 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methoxy-3-prop-2-ynoxyphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-(4-methoxy-3-prop-2-ynoxyphenyl)isoindole-1,3-dione.
What is the SMILES notation for 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methoxy-3-prop-2-ynoxyphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-(4-methoxy-3-prop-2-ynoxyphenyl)isoindole-1,3-dione?
The canonical SMILES for 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methoxy-3-prop-2-ynoxyphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-(4-methoxy-3-prop-2-ynoxyphenyl)isoindole-1,3-dione is C#CCOc1cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4ccc(OC)c(OCC#C)c4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)ccc1OC.
What is the InChIKey of 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methoxy-3-prop-2-ynoxyphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-(4-methoxy-3-prop-2-ynoxyphenyl)isoindole-1,3-dione?
The InChIKey is PLGVNVDLJSPJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24F6N2O8/c1-5-15-54-31-19-23(9-13-29(31)52-3)46-33(48)25-11-7-21(17-27(25)35(46)50)37(38(40,41)42,39(43,44)45)22-8-12-26-28(18-22)36(51)47(34(26)49)24-10-14-30(53-4)32(20-24)55-16-6-2/h1-2,7-14,17-20H,15-16H2,3-4H3.
What are the key properties of 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methoxy-3-prop-2-ynoxyphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-(4-methoxy-3-prop-2-ynoxyphenyl)isoindole-1,3-dione?
5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methoxy-3-prop-2-ynoxyphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-(4-methoxy-3-prop-2-ynoxyphenyl)isoindole-1,3-dione has a molecular weight of 762.61 g/mol, XLogP of 6.74, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methoxy-3-prop-2-ynoxyphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-(4-methoxy-3-prop-2-ynoxyphenyl)isoindole-1,3-dione is sourced from PubChem (CID 166778242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).