4-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone

C25H18F6N2O6 — CID 59739506

IUPAC4-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
SMILESCc1cc(C(c2ccc(O)c(N3C(=O)C4C5C(=O)N(C)C(=O)C5C4C3=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O
InChIInChI=1S/C25H18F6N2O6/c1-9-7-10(3-5-13(9)34)23(24(26,27)28,25(29,30)31)11-4-6-14(35)12(8-11)33-21(38)17-15-16(18(17)22(33)39)20(37)32(2)19(15)36/h3-8,15-18,34-35H,1-2H3
InChIKeyCTRLSUJFEBCLIP-UHFFFAOYSA-N
MW556.42 g/mol
LogP3.17
Rot. Bonds3

About 4-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone

4-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone (PubChem CID 59739506) has the molecular formula C25H18F6N2O6 and a molecular weight of 556.42 g/mol. Its IUPAC name is 4-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone.

Molecular Properties

Compound Name4-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
PubChem CID59739506
Molecular FormulaC25H18F6N2O6
Molecular Weight556.42 g/mol
Exact Mass556.11
IUPAC Name4-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
SMILESCc1cc(C(c2ccc(O)c(N3C(=O)C4C5C(=O)N(C)C(=O)C5C4C3=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O
InChIInChI=1S/C25H18F6N2O6/c1-9-7-10(3-5-13(9)34)23(24(26,27)28,25(29,30)31)11-4-6-14(35)12(8-11)33-21(38)17-15-16(18(17)22(33)39)20(37)32(2)19(15)36/h3-8,15-18,34-35H,1-2H3
InChIKeyCTRLSUJFEBCLIP-UHFFFAOYSA-N
XLogP3.17
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.42
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
The IUPAC name of 4-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone (CID 59739506) is 4-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone.
What is the SMILES notation for 4-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
The canonical SMILES for 4-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone is Cc1cc(C(c2ccc(O)c(N3C(=O)C4C5C(=O)N(C)C(=O)C5C4C3=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O.
What is the InChIKey of 4-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
The InChIKey is CTRLSUJFEBCLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F6N2O6/c1-9-7-10(3-5-13(9)34)23(24(26,27)28,25(29,30)31)11-4-6-14(35)12(8-11)33-21(38)17-15-16(18(17)22(33)39)20(37)32(2)19(15)36/h3-8,15-18,34-35H,1-2H3.
What are the key properties of 4-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
4-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone has a molecular weight of 556.42 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone is sourced from PubChem (CID 59739506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).