5-[4-[2-[4-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione

C47H35F3N2O6 — CID 67471406

IUPAC5-[4-[2-[4-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione
SMILESCc1ccc(-c2ccc(N3C(=O)c4ccc(Oc5ccc(C(C)(C)c6ccc(Oc7ccc8c(c7)C(=O)N(C)C8=O)cc6)cc5)cc4C3=O)cc2C(F)(F)F)c(C)c1
InChIInChI=1S/C47H35F3N2O6/c1-26-6-18-35(27(2)22-26)36-19-11-30(23-41(36)47(48,49)50)52-44(55)38-21-17-34(25-40(38)45(52)56)58-32-14-9-29(10-15-32)46(3,4)28-7-12-31(13-8-28)57-33-16-20-37-39(24-33)43(54)51(5)42(37)53/h6-25H,1-5H3
InChIKeyRKLZKUFPMHUDMV-UHFFFAOYSA-N
MW780.80 g/mol
LogP10.93
Rot. Bonds8

About 5-[4-[2-[4-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione

5-[4-[2-[4-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione (PubChem CID 67471406) has the molecular formula C47H35F3N2O6 and a molecular weight of 780.80 g/mol. Its IUPAC name is 5-[4-[2-[4-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[2-[4-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione
PubChem CID67471406
Molecular FormulaC47H35F3N2O6
Molecular Weight780.80 g/mol
Exact Mass780.24
IUPAC Name5-[4-[2-[4-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione
SMILESCc1ccc(-c2ccc(N3C(=O)c4ccc(Oc5ccc(C(C)(C)c6ccc(Oc7ccc8c(c7)C(=O)N(C)C8=O)cc6)cc5)cc4C3=O)cc2C(F)(F)F)c(C)c1
InChIInChI=1S/C47H35F3N2O6/c1-26-6-18-35(27(2)22-26)36-19-11-30(23-41(36)47(48,49)50)52-44(55)38-21-17-34(25-40(38)45(52)56)58-32-14-9-29(10-15-32)46(3,4)28-7-12-31(13-8-28)57-33-16-20-37-39(24-33)43(54)51(5)42(37)53/h6-25H,1-5H3
InChIKeyRKLZKUFPMHUDMV-UHFFFAOYSA-N
XLogP10.93
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.80
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[4-[2-[4-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione?
The IUPAC name of 5-[4-[2-[4-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione (CID 67471406) is 5-[4-[2-[4-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-[4-[2-[4-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-[4-[2-[4-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione is Cc1ccc(-c2ccc(N3C(=O)c4ccc(Oc5ccc(C(C)(C)c6ccc(Oc7ccc8c(c7)C(=O)N(C)C8=O)cc6)cc5)cc4C3=O)cc2C(F)(F)F)c(C)c1.
What is the InChIKey of 5-[4-[2-[4-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione?
The InChIKey is RKLZKUFPMHUDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H35F3N2O6/c1-26-6-18-35(27(2)22-26)36-19-11-30(23-41(36)47(48,49)50)52-44(55)38-21-17-34(25-40(38)45(52)56)58-32-14-9-29(10-15-32)46(3,4)28-7-12-31(13-8-28)57-33-16-20-37-39(24-33)43(54)51(5)42(37)53/h6-25H,1-5H3.
What are the key properties of 5-[4-[2-[4-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione?
5-[4-[2-[4-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione has a molecular weight of 780.80 g/mol, XLogP of 10.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 67471406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).