ethyl 4-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoate

C23H16ClF3O3 — CID 59493005

IUPACethyl 4-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(Cl)c3c(c2)C(O)(C(F)(F)F)c2ccccc2-3)cc1
InChIInChI=1S/C23H16ClF3O3/c1-2-30-21(28)14-9-7-13(8-10-14)15-11-18-20(19(24)12-15)16-5-3-4-6-17(16)22(18,29)23(25,26)27/h3-12,29H,2H2,1H3
InChIKeyLLBGZAFDTGJDLG-UHFFFAOYSA-N
MW432.83 g/mol
LogP5.96
Rot. Bonds3

About ethyl 4-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoate

ethyl 4-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoate (PubChem CID 59493005) has the molecular formula C23H16ClF3O3 and a molecular weight of 432.83 g/mol. Its IUPAC name is ethyl 4-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoate
PubChem CID59493005
Molecular FormulaC23H16ClF3O3
Molecular Weight432.83 g/mol
Exact Mass432.07
IUPAC Nameethyl 4-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(Cl)c3c(c2)C(O)(C(F)(F)F)c2ccccc2-3)cc1
InChIInChI=1S/C23H16ClF3O3/c1-2-30-21(28)14-9-7-13(8-10-14)15-11-18-20(19(24)12-15)16-5-3-4-6-17(16)22(18,29)23(25,26)27/h3-12,29H,2H2,1H3
InChIKeyLLBGZAFDTGJDLG-UHFFFAOYSA-N
XLogP5.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.83
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoate?
The IUPAC name of ethyl 4-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoate (CID 59493005) is ethyl 4-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoate?
The canonical SMILES for ethyl 4-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoate is CCOC(=O)c1ccc(-c2cc(Cl)c3c(c2)C(O)(C(F)(F)F)c2ccccc2-3)cc1.
What is the InChIKey of ethyl 4-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoate?
The InChIKey is LLBGZAFDTGJDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3O3/c1-2-30-21(28)14-9-7-13(8-10-14)15-11-18-20(19(24)12-15)16-5-3-4-6-17(16)22(18,29)23(25,26)27/h3-12,29H,2H2,1H3.
What are the key properties of ethyl 4-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoate?
ethyl 4-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoate has a molecular weight of 432.83 g/mol, XLogP of 5.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoate is sourced from PubChem (CID 59493005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).