ethyl 2-chloro-5-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate

C24H19Cl2F4NO3 — CID 57421278

IUPACethyl 2-chloro-5-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate
SMILESCCOC(=O)c1cc(-c2cc(C(O)(C(C)c3ccc(F)cc3Cl)C(F)(F)F)ccn2)ccc1Cl
InChIInChI=1S/C24H19Cl2F4NO3/c1-3-34-22(32)18-10-14(4-7-19(18)25)21-11-15(8-9-31-21)23(33,24(28,29)30)13(2)17-6-5-16(27)12-20(17)26/h4-13,33H,3H2,1-2H3
InChIKeyNFOYYIGNBQXOML-UHFFFAOYSA-N
MW516.32 g/mol
LogP6.92
Rot. Bonds6

About ethyl 2-chloro-5-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate

ethyl 2-chloro-5-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate (PubChem CID 57421278) has the molecular formula C24H19Cl2F4NO3 and a molecular weight of 516.32 g/mol. Its IUPAC name is ethyl 2-chloro-5-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate
PubChem CID57421278
Molecular FormulaC24H19Cl2F4NO3
Molecular Weight516.32 g/mol
Exact Mass515.07
IUPAC Nameethyl 2-chloro-5-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate
SMILESCCOC(=O)c1cc(-c2cc(C(O)(C(C)c3ccc(F)cc3Cl)C(F)(F)F)ccn2)ccc1Cl
InChIInChI=1S/C24H19Cl2F4NO3/c1-3-34-22(32)18-10-14(4-7-19(18)25)21-11-15(8-9-31-21)23(33,24(28,29)30)13(2)17-6-5-16(27)12-20(17)26/h4-13,33H,3H2,1-2H3
InChIKeyNFOYYIGNBQXOML-UHFFFAOYSA-N
XLogP6.92
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.32
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-chloro-5-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]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 ethyl 2-chloro-5-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate?
The IUPAC name of ethyl 2-chloro-5-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate (CID 57421278) is ethyl 2-chloro-5-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate is CCOC(=O)c1cc(-c2cc(C(O)(C(C)c3ccc(F)cc3Cl)C(F)(F)F)ccn2)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate?
The InChIKey is NFOYYIGNBQXOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2F4NO3/c1-3-34-22(32)18-10-14(4-7-19(18)25)21-11-15(8-9-31-21)23(33,24(28,29)30)13(2)17-6-5-16(27)12-20(17)26/h4-13,33H,3H2,1-2H3.
What are the key properties of ethyl 2-chloro-5-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate?
ethyl 2-chloro-5-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate has a molecular weight of 516.32 g/mol, XLogP of 6.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate is sourced from PubChem (CID 57421278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).