2-(9H-fluoren-9-yl)ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate

C36H26F3NO3 — CID 57465433

IUPAC2-(9H-fluoren-9-yl)ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate
SMILESO=C(OCCC1c2ccccc2-c2ccccc21)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C36H26F3NO3/c37-36(38,39)25-17-13-23(14-18-25)27-7-1-6-12-33(27)34(41)40-26-19-15-24(16-20-26)35(42)43-22-21-32-30-10-4-2-8-28(30)29-9-3-5-11-31(29)32/h1-20,32H,21-22H2,(H,40,41)
InChIKeyHLUWFXKPBGTSOT-UHFFFAOYSA-N
MW577.60 g/mol
LogP8.98
Rot. Bonds7

About 2-(9H-fluoren-9-yl)ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate

2-(9H-fluoren-9-yl)ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate (PubChem CID 57465433) has the molecular formula C36H26F3NO3 and a molecular weight of 577.60 g/mol. Its IUPAC name is 2-(9H-fluoren-9-yl)ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Name2-(9H-fluoren-9-yl)ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate
PubChem CID57465433
Molecular FormulaC36H26F3NO3
Molecular Weight577.60 g/mol
Exact Mass577.19
IUPAC Name2-(9H-fluoren-9-yl)ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate
SMILESO=C(OCCC1c2ccccc2-c2ccccc21)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C36H26F3NO3/c37-36(38,39)25-17-13-23(14-18-25)27-7-1-6-12-33(27)34(41)40-26-19-15-24(16-20-26)35(42)43-22-21-32-30-10-4-2-8-28(30)29-9-3-5-11-31(29)32/h1-20,32H,21-22H2,(H,40,41)
InChIKeyHLUWFXKPBGTSOT-UHFFFAOYSA-N
XLogP8.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.60
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-yl)ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate?
The IUPAC name of 2-(9H-fluoren-9-yl)ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate (CID 57465433) is 2-(9H-fluoren-9-yl)ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate.
What is the SMILES notation for 2-(9H-fluoren-9-yl)ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate?
The canonical SMILES for 2-(9H-fluoren-9-yl)ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate is O=C(OCCC1c2ccccc2-c2ccccc21)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-(9H-fluoren-9-yl)ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate?
The InChIKey is HLUWFXKPBGTSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26F3NO3/c37-36(38,39)25-17-13-23(14-18-25)27-7-1-6-12-33(27)34(41)40-26-19-15-24(16-20-26)35(42)43-22-21-32-30-10-4-2-8-28(30)29-9-3-5-11-31(29)32/h1-20,32H,21-22H2,(H,40,41).
What are the key properties of 2-(9H-fluoren-9-yl)ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate?
2-(9H-fluoren-9-yl)ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate has a molecular weight of 577.60 g/mol, XLogP of 8.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-yl)ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate is sourced from PubChem (CID 57465433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).