tert-butyl 4-[9-hydroxy-4-pyridin-3-yl-9-(trifluoromethyl)fluoren-2-yl]benzoate

C30H24F3NO3 — CID 59492891

IUPACtert-butyl 4-[9-hydroxy-4-pyridin-3-yl-9-(trifluoromethyl)fluoren-2-yl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2cc(-c3cccnc3)c3c(c2)C(O)(C(F)(F)F)c2ccccc2-3)cc1
InChIInChI=1S/C30H24F3NO3/c1-28(2,3)37-27(35)19-12-10-18(11-13-19)21-15-23(20-7-6-14-34-17-20)26-22-8-4-5-9-24(22)29(36,25(26)16-21)30(31,32)33/h4-17,36H,1-3H3
InChIKeyCTQJRNOPQGRDMD-UHFFFAOYSA-N
MW503.52 g/mol
LogP7.15
Rot. Bonds3

About tert-butyl 4-[9-hydroxy-4-pyridin-3-yl-9-(trifluoromethyl)fluoren-2-yl]benzoate

tert-butyl 4-[9-hydroxy-4-pyridin-3-yl-9-(trifluoromethyl)fluoren-2-yl]benzoate (PubChem CID 59492891) has the molecular formula C30H24F3NO3 and a molecular weight of 503.52 g/mol. Its IUPAC name is tert-butyl 4-[9-hydroxy-4-pyridin-3-yl-9-(trifluoromethyl)fluoren-2-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[9-hydroxy-4-pyridin-3-yl-9-(trifluoromethyl)fluoren-2-yl]benzoate
PubChem CID59492891
Molecular FormulaC30H24F3NO3
Molecular Weight503.52 g/mol
Exact Mass503.17
IUPAC Nametert-butyl 4-[9-hydroxy-4-pyridin-3-yl-9-(trifluoromethyl)fluoren-2-yl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2cc(-c3cccnc3)c3c(c2)C(O)(C(F)(F)F)c2ccccc2-3)cc1
InChIInChI=1S/C30H24F3NO3/c1-28(2,3)37-27(35)19-12-10-18(11-13-19)21-15-23(20-7-6-14-34-17-20)26-22-8-4-5-9-24(22)29(36,25(26)16-21)30(31,32)33/h4-17,36H,1-3H3
InChIKeyCTQJRNOPQGRDMD-UHFFFAOYSA-N
XLogP7.15
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.52
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[9-hydroxy-4-pyridin-3-yl-9-(trifluoromethyl)fluoren-2-yl]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[9-hydroxy-4-pyridin-3-yl-9-(trifluoromethyl)fluoren-2-yl]benzoate?
The IUPAC name of tert-butyl 4-[9-hydroxy-4-pyridin-3-yl-9-(trifluoromethyl)fluoren-2-yl]benzoate (CID 59492891) is tert-butyl 4-[9-hydroxy-4-pyridin-3-yl-9-(trifluoromethyl)fluoren-2-yl]benzoate.
What is the SMILES notation for tert-butyl 4-[9-hydroxy-4-pyridin-3-yl-9-(trifluoromethyl)fluoren-2-yl]benzoate?
The canonical SMILES for tert-butyl 4-[9-hydroxy-4-pyridin-3-yl-9-(trifluoromethyl)fluoren-2-yl]benzoate is CC(C)(C)OC(=O)c1ccc(-c2cc(-c3cccnc3)c3c(c2)C(O)(C(F)(F)F)c2ccccc2-3)cc1.
What is the InChIKey of tert-butyl 4-[9-hydroxy-4-pyridin-3-yl-9-(trifluoromethyl)fluoren-2-yl]benzoate?
The InChIKey is CTQJRNOPQGRDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3NO3/c1-28(2,3)37-27(35)19-12-10-18(11-13-19)21-15-23(20-7-6-14-34-17-20)26-22-8-4-5-9-24(22)29(36,25(26)16-21)30(31,32)33/h4-17,36H,1-3H3.
What are the key properties of tert-butyl 4-[9-hydroxy-4-pyridin-3-yl-9-(trifluoromethyl)fluoren-2-yl]benzoate?
tert-butyl 4-[9-hydroxy-4-pyridin-3-yl-9-(trifluoromethyl)fluoren-2-yl]benzoate has a molecular weight of 503.52 g/mol, XLogP of 7.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[9-hydroxy-4-pyridin-3-yl-9-(trifluoromethyl)fluoren-2-yl]benzoate is sourced from PubChem (CID 59492891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).