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

C25H23ClF3NO4 — CID 57421271

IUPACethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(C(O)(C(C)c3ccc(OC)cc3Cl)C(F)(F)F)ccn2)cc1
InChIInChI=1S/C25H23ClF3NO4/c1-4-34-23(31)17-7-5-16(6-8-17)22-13-18(11-12-30-22)24(32,25(27,28)29)15(2)20-10-9-19(33-3)14-21(20)26/h5-15,32H,4H2,1-3H3
InChIKeyOWDAVYVJYLIDNJ-UHFFFAOYSA-N
MW493.91 g/mol
LogP6.14
Rot. Bonds7

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

ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate (PubChem CID 57421271) has the molecular formula C25H23ClF3NO4 and a molecular weight of 493.91 g/mol. Its IUPAC name is ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate
PubChem CID57421271
Molecular FormulaC25H23ClF3NO4
Molecular Weight493.91 g/mol
Exact Mass493.13
IUPAC Nameethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(C(O)(C(C)c3ccc(OC)cc3Cl)C(F)(F)F)ccn2)cc1
InChIInChI=1S/C25H23ClF3NO4/c1-4-34-23(31)17-7-5-16(6-8-17)22-13-18(11-12-30-22)24(32,25(27,28)29)15(2)20-10-9-19(33-3)14-21(20)26/h5-15,32H,4H2,1-3H3
InChIKeyOWDAVYVJYLIDNJ-UHFFFAOYSA-N
XLogP6.14
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.91
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-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 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate?
The IUPAC name of ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate (CID 57421271) is ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate.
What is the SMILES notation for ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate?
The canonical SMILES for ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate is CCOC(=O)c1ccc(-c2cc(C(O)(C(C)c3ccc(OC)cc3Cl)C(F)(F)F)ccn2)cc1.
What is the InChIKey of ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate?
The InChIKey is OWDAVYVJYLIDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3NO4/c1-4-34-23(31)17-7-5-16(6-8-17)22-13-18(11-12-30-22)24(32,25(27,28)29)15(2)20-10-9-19(33-3)14-21(20)26/h5-15,32H,4H2,1-3H3.
What are the key properties of ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate?
ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate has a molecular weight of 493.91 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate is sourced from PubChem (CID 57421271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).