5-[2-[2-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)-2-methylphenoxy]phenyl]phenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-methylphenyl]isoindole-1,3-dione

C79H47F9N4O12 — CID 164954200

IUPAC5-[2-[2-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)-2-methylphenoxy]phenyl]phenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-methylphenyl]isoindole-1,3-dione
SMILESCc1cc(N2C(=O)C=CC2=O)ccc1Oc1ccc(-c2ccc(Oc3ccc(N4C(=O)c5ccc(C(C)(c6ccc7c(c6)C(=O)N(c6ccc(Oc8ccc(-c9ccc(Oc%10ccc(N%11C(=O)C=CC%11=O)cc%10C(F)(F)F)cc9)cc8)c(C)c6)C7=O)C(F)(F)F)cc5C4=O)cc3C(F)(F)F)cc2)cc1
InChIInChI=1S/C79H47F9N4O12/c1-42-36-50(89-68(93)32-33-69(89)94)14-28-64(42)101-54-18-4-44(5-19-54)47-10-24-57(25-11-47)104-67-31-17-53(41-63(67)78(83,84)85)92-73(98)59-27-13-49(39-61(59)75(92)100)76(3,79(86,87)88)48-12-26-58-60(38-48)74(99)91(72(58)97)51-15-29-65(43(2)37-51)102-55-20-6-45(7-21-55)46-8-22-56(23-9-46)103-66-30-16-52(40-62(66)77(80,81)82)90-70(95)34-35-71(90)96/h4-41H,1-3H3
InChIKeyAYGUFBGSHSBZJW-UHFFFAOYSA-N
MW1415.24 g/mol
LogP18.17
Rot. Bonds16

About 5-[2-[2-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)-2-methylphenoxy]phenyl]phenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-methylphenyl]isoindole-1,3-dione

5-[2-[2-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)-2-methylphenoxy]phenyl]phenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-methylphenyl]isoindole-1,3-dione (PubChem CID 164954200) has the molecular formula C79H47F9N4O12 and a molecular weight of 1415.24 g/mol. Its IUPAC name is 5-[2-[2-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)-2-methylphenoxy]phenyl]phenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-methylphenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-[2-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)-2-methylphenoxy]phenyl]phenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-methylphenyl]isoindole-1,3-dione
PubChem CID164954200
Molecular FormulaC79H47F9N4O12
Molecular Weight1415.24 g/mol
Exact Mass1414.30
IUPAC Name5-[2-[2-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)-2-methylphenoxy]phenyl]phenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-methylphenyl]isoindole-1,3-dione
SMILESCc1cc(N2C(=O)C=CC2=O)ccc1Oc1ccc(-c2ccc(Oc3ccc(N4C(=O)c5ccc(C(C)(c6ccc7c(c6)C(=O)N(c6ccc(Oc8ccc(-c9ccc(Oc%10ccc(N%11C(=O)C=CC%11=O)cc%10C(F)(F)F)cc9)cc8)c(C)c6)C7=O)C(F)(F)F)cc5C4=O)cc3C(F)(F)F)cc2)cc1
InChIInChI=1S/C79H47F9N4O12/c1-42-36-50(89-68(93)32-33-69(89)94)14-28-64(42)101-54-18-4-44(5-19-54)47-10-24-57(25-11-47)104-67-31-17-53(41-63(67)78(83,84)85)92-73(98)59-27-13-49(39-61(59)75(92)100)76(3,79(86,87)88)48-12-26-58-60(38-48)74(99)91(72(58)97)51-15-29-65(43(2)37-51)102-55-20-6-45(7-21-55)46-8-22-56(23-9-46)103-66-30-16-52(40-62(66)77(80,81)82)90-70(95)34-35-71(90)96/h4-41H,1-3H3
InChIKeyAYGUFBGSHSBZJW-UHFFFAOYSA-N
XLogP18.17
TPSA186.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001415.24
LogP ≤ 518.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[2-[2-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)-2-methylphenoxy]phenyl]phenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-methylphenyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)-2-methylphenoxy]phenyl]phenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-methylphenyl]isoindole-1,3-dione?
The IUPAC name of 5-[2-[2-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)-2-methylphenoxy]phenyl]phenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-methylphenyl]isoindole-1,3-dione (CID 164954200) is 5-[2-[2-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)-2-methylphenoxy]phenyl]phenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-methylphenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-[2-[2-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)-2-methylphenoxy]phenyl]phenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-methylphenyl]isoindole-1,3-dione?
The canonical SMILES for 5-[2-[2-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)-2-methylphenoxy]phenyl]phenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-methylphenyl]isoindole-1,3-dione is Cc1cc(N2C(=O)C=CC2=O)ccc1Oc1ccc(-c2ccc(Oc3ccc(N4C(=O)c5ccc(C(C)(c6ccc7c(c6)C(=O)N(c6ccc(Oc8ccc(-c9ccc(Oc%10ccc(N%11C(=O)C=CC%11=O)cc%10C(F)(F)F)cc9)cc8)c(C)c6)C7=O)C(F)(F)F)cc5C4=O)cc3C(F)(F)F)cc2)cc1.
What is the InChIKey of 5-[2-[2-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)-2-methylphenoxy]phenyl]phenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-methylphenyl]isoindole-1,3-dione?
The InChIKey is AYGUFBGSHSBZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H47F9N4O12/c1-42-36-50(89-68(93)32-33-69(89)94)14-28-64(42)101-54-18-4-44(5-19-54)47-10-24-57(25-11-47)104-67-31-17-53(41-63(67)78(83,84)85)92-73(98)59-27-13-49(39-61(59)75(92)100)76(3,79(86,87)88)48-12-26-58-60(38-48)74(99)91(72(58)97)51-15-29-65(43(2)37-51)102-55-20-6-45(7-21-55)46-8-22-56(23-9-46)103-66-30-16-52(40-62(66)77(80,81)82)90-70(95)34-35-71(90)96/h4-41H,1-3H3.
What are the key properties of 5-[2-[2-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)-2-methylphenoxy]phenyl]phenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-methylphenyl]isoindole-1,3-dione?
5-[2-[2-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)-2-methylphenoxy]phenyl]phenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-methylphenyl]isoindole-1,3-dione has a molecular weight of 1415.24 g/mol, XLogP of 18.17, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)-2-methylphenoxy]phenyl]phenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-methylphenyl]isoindole-1,3-dione is sourced from PubChem (CID 164954200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).