methyl 3-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]benzoate

C23H18ClF4NO3 — CID 68733055

IUPACmethyl 3-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(CC(c3ccc(F)cc3Cl)C(O)C(F)(F)F)ccn2)c1
InChIInChI=1S/C23H18ClF4NO3/c1-32-22(31)15-4-2-3-14(11-15)20-10-13(7-8-29-20)9-18(21(30)23(26,27)28)17-6-5-16(25)12-19(17)24/h2-8,10-12,18,21,30H,9H2,1H3
InChIKeyBHOPUKHADBTIJI-UHFFFAOYSA-N
MW467.85 g/mol
LogP5.58
Rot. Bonds6

About methyl 3-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]benzoate

methyl 3-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]benzoate (PubChem CID 68733055) has the molecular formula C23H18ClF4NO3 and a molecular weight of 467.85 g/mol. Its IUPAC name is methyl 3-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]benzoate
PubChem CID68733055
Molecular FormulaC23H18ClF4NO3
Molecular Weight467.85 g/mol
Exact Mass467.09
IUPAC Namemethyl 3-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(CC(c3ccc(F)cc3Cl)C(O)C(F)(F)F)ccn2)c1
InChIInChI=1S/C23H18ClF4NO3/c1-32-22(31)15-4-2-3-14(11-15)20-10-13(7-8-29-20)9-18(21(30)23(26,27)28)17-6-5-16(25)12-19(17)24/h2-8,10-12,18,21,30H,9H2,1H3
InChIKeyBHOPUKHADBTIJI-UHFFFAOYSA-N
XLogP5.58
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.85
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]benzoate with MolForge

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Related Compounds

N-[4-(2-Chloro-phenyl)-pyridin-3-yl]-N-methyl-5-trifluoromethyl-isophthalamic acid methyl ester
CID 70663193
2-Chloro-5-(pyridin-2-yl)benzoic acid
CID 57422926
Methyl 4-fluoro-3-pyridin-2-ylbenzoate
CID 70840498
Ethyl 4-fluoro-3-pyridin-2-ylbenzoate
CID 102514247
Methyl 2-(2-chlorophenyl)nicotinate
CID 102433634
Ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoate
CID 162534913
[3-(Trifluoromethyl)phenyl]methyl 2-(2-chlorophenyl)-3-hydroxy-3-pyridin-3-ylpropanoate
CID 11503004
[4-chloro-3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]-3-phenylprop-2-enoate
CID 11626523
[3-(trifluoromethyl)phenyl]methyl (Z)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate
CID 11705022
2-Chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorobenzoic acid
CID 11824382
3-Chloro-2-(4-chloro-3-methoxycarbonylphenyl)-5-trifluoromethylpyridine
CID 19068738
3-Chloro-2-(4-chloro-3-isopropoxycarbonylphenyl)-5-trifluoromethylpyridine
CID 19068791

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]benzoate?
The IUPAC name of methyl 3-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]benzoate (CID 68733055) is methyl 3-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]benzoate.
What is the SMILES notation for methyl 3-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]benzoate?
The canonical SMILES for methyl 3-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]benzoate is COC(=O)c1cccc(-c2cc(CC(c3ccc(F)cc3Cl)C(O)C(F)(F)F)ccn2)c1.
What is the InChIKey of methyl 3-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]benzoate?
The InChIKey is BHOPUKHADBTIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF4NO3/c1-32-22(31)15-4-2-3-14(11-15)20-10-13(7-8-29-20)9-18(21(30)23(26,27)28)17-6-5-16(25)12-19(17)24/h2-8,10-12,18,21,30H,9H2,1H3.
What are the key properties of methyl 3-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]benzoate?
methyl 3-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]benzoate has a molecular weight of 467.85 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]benzoate is sourced from PubChem (CID 68733055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).