2-[4-[4-[1,3-dioxo-5-[4-[5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]inden-2-yl]-2-methylphenyl]-3-(trifluoromethyl)phenyl]-5-methylisoindole-1,3-dione

C62H39F6N3O6 — CID 118654581

IUPAC2-[4-[4-[1,3-dioxo-5-[4-[5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]inden-2-yl]-2-methylphenyl]-3-(trifluoromethyl)phenyl]-5-methylisoindole-1,3-dione
SMILESCc1ccc(-c2nc3ccc(C(C)(c4ccc5oc(-c6ccc(-c7ccc8c(c7)C(=O)C(c7ccc(-c9ccc(N%10C(=O)c%11ccc(C)cc%11C%10=O)cc9C(F)(F)F)c(C)c7)C8=O)cc6)nc5c4)C(F)(F)F)cc3o2)cc1
InChIInChI=1S/C62H39F6N3O6/c1-31-5-8-35(9-6-31)56-69-49-23-16-40(29-52(49)77-56)60(4,62(66,67)68)39-17-24-51-50(28-39)70-57(76-51)36-12-10-34(11-13-36)37-14-21-44-46(27-37)55(73)53(54(44)72)38-15-20-42(33(3)26-38)43-22-18-41(30-48(43)61(63,64)65)71-58(74)45-19-7-32(2)25-47(45)59(71)75/h5-30,53H,1-4H3
InChIKeyQRZREJIPMZJVPU-UHFFFAOYSA-N
MW1036.00 g/mol
LogP15.41
Rot. Bonds8

About 2-[4-[4-[1,3-dioxo-5-[4-[5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]inden-2-yl]-2-methylphenyl]-3-(trifluoromethyl)phenyl]-5-methylisoindole-1,3-dione

2-[4-[4-[1,3-dioxo-5-[4-[5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]inden-2-yl]-2-methylphenyl]-3-(trifluoromethyl)phenyl]-5-methylisoindole-1,3-dione (PubChem CID 118654581) has the molecular formula C62H39F6N3O6 and a molecular weight of 1036.00 g/mol. Its IUPAC name is 2-[4-[4-[1,3-dioxo-5-[4-[5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]inden-2-yl]-2-methylphenyl]-3-(trifluoromethyl)phenyl]-5-methylisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-[1,3-dioxo-5-[4-[5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]inden-2-yl]-2-methylphenyl]-3-(trifluoromethyl)phenyl]-5-methylisoindole-1,3-dione
PubChem CID118654581
Molecular FormulaC62H39F6N3O6
Molecular Weight1036.00 g/mol
Exact Mass1035.27
IUPAC Name2-[4-[4-[1,3-dioxo-5-[4-[5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]inden-2-yl]-2-methylphenyl]-3-(trifluoromethyl)phenyl]-5-methylisoindole-1,3-dione
SMILESCc1ccc(-c2nc3ccc(C(C)(c4ccc5oc(-c6ccc(-c7ccc8c(c7)C(=O)C(c7ccc(-c9ccc(N%10C(=O)c%11ccc(C)cc%11C%10=O)cc9C(F)(F)F)c(C)c7)C8=O)cc6)nc5c4)C(F)(F)F)cc3o2)cc1
InChIInChI=1S/C62H39F6N3O6/c1-31-5-8-35(9-6-31)56-69-49-23-16-40(29-52(49)77-56)60(4,62(66,67)68)39-17-24-51-50(28-39)70-57(76-51)36-12-10-34(11-13-36)37-14-21-44-46(27-37)55(73)53(54(44)72)38-15-20-42(33(3)26-38)43-22-18-41(30-48(43)61(63,64)65)71-58(74)45-19-7-32(2)25-47(45)59(71)75/h5-30,53H,1-4H3
InChIKeyQRZREJIPMZJVPU-UHFFFAOYSA-N
XLogP15.41
TPSA123.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.00
LogP ≤ 515.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[4-[4-[1,3-dioxo-5-[4-[5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]inden-2-yl]-2-methylphenyl]-3-(trifluoromethyl)phenyl]-5-methylisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[1,3-dioxo-5-[4-[5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]inden-2-yl]-2-methylphenyl]-3-(trifluoromethyl)phenyl]-5-methylisoindole-1,3-dione?
The IUPAC name of 2-[4-[4-[1,3-dioxo-5-[4-[5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]inden-2-yl]-2-methylphenyl]-3-(trifluoromethyl)phenyl]-5-methylisoindole-1,3-dione (CID 118654581) is 2-[4-[4-[1,3-dioxo-5-[4-[5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]inden-2-yl]-2-methylphenyl]-3-(trifluoromethyl)phenyl]-5-methylisoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-[1,3-dioxo-5-[4-[5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]inden-2-yl]-2-methylphenyl]-3-(trifluoromethyl)phenyl]-5-methylisoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-[1,3-dioxo-5-[4-[5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]inden-2-yl]-2-methylphenyl]-3-(trifluoromethyl)phenyl]-5-methylisoindole-1,3-dione is Cc1ccc(-c2nc3ccc(C(C)(c4ccc5oc(-c6ccc(-c7ccc8c(c7)C(=O)C(c7ccc(-c9ccc(N%10C(=O)c%11ccc(C)cc%11C%10=O)cc9C(F)(F)F)c(C)c7)C8=O)cc6)nc5c4)C(F)(F)F)cc3o2)cc1.
What is the InChIKey of 2-[4-[4-[1,3-dioxo-5-[4-[5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]inden-2-yl]-2-methylphenyl]-3-(trifluoromethyl)phenyl]-5-methylisoindole-1,3-dione?
The InChIKey is QRZREJIPMZJVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39F6N3O6/c1-31-5-8-35(9-6-31)56-69-49-23-16-40(29-52(49)77-56)60(4,62(66,67)68)39-17-24-51-50(28-39)70-57(76-51)36-12-10-34(11-13-36)37-14-21-44-46(27-37)55(73)53(54(44)72)38-15-20-42(33(3)26-38)43-22-18-41(30-48(43)61(63,64)65)71-58(74)45-19-7-32(2)25-47(45)59(71)75/h5-30,53H,1-4H3.
What are the key properties of 2-[4-[4-[1,3-dioxo-5-[4-[5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]inden-2-yl]-2-methylphenyl]-3-(trifluoromethyl)phenyl]-5-methylisoindole-1,3-dione?
2-[4-[4-[1,3-dioxo-5-[4-[5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]inden-2-yl]-2-methylphenyl]-3-(trifluoromethyl)phenyl]-5-methylisoindole-1,3-dione has a molecular weight of 1036.00 g/mol, XLogP of 15.41, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[1,3-dioxo-5-[4-[5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]inden-2-yl]-2-methylphenyl]-3-(trifluoromethyl)phenyl]-5-methylisoindole-1,3-dione is sourced from PubChem (CID 118654581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).