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

C23H18ClF4NO3 — CID 57421276

IUPACmethyl 3-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(C(O)(C(C)c3ccc(F)cc3Cl)C(F)(F)F)ccn2)c1
InChIInChI=1S/C23H18ClF4NO3/c1-13(18-7-6-17(25)12-19(18)24)22(31,23(26,27)28)16-8-9-29-20(11-16)14-4-3-5-15(10-14)21(30)32-2/h3-13,31H,1-2H3
InChIKeyJGMDDSWISQBUTM-UHFFFAOYSA-N
MW467.85 g/mol
LogP5.88
Rot. Bonds5

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

methyl 3-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate (PubChem CID 57421276) has the molecular formula C23H18ClF4NO3 and a molecular weight of 467.85 g/mol. Its IUPAC name is methyl 3-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate
PubChem CID57421276
Molecular FormulaC23H18ClF4NO3
Molecular Weight467.85 g/mol
Exact Mass467.09
IUPAC Namemethyl 3-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(C(O)(C(C)c3ccc(F)cc3Cl)C(F)(F)F)ccn2)c1
InChIInChI=1S/C23H18ClF4NO3/c1-13(18-7-6-17(25)12-19(18)24)22(31,23(26,27)28)16-8-9-29-20(11-16)14-4-3-5-15(10-14)21(30)32-2/h3-13,31H,1-2H3
InChIKeyJGMDDSWISQBUTM-UHFFFAOYSA-N
XLogP5.88
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.85
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate?
The IUPAC name of methyl 3-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate (CID 57421276) is methyl 3-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate.
What is the SMILES notation for methyl 3-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate?
The canonical SMILES for methyl 3-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate is COC(=O)c1cccc(-c2cc(C(O)(C(C)c3ccc(F)cc3Cl)C(F)(F)F)ccn2)c1.
What is the InChIKey of methyl 3-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate?
The InChIKey is JGMDDSWISQBUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF4NO3/c1-13(18-7-6-17(25)12-19(18)24)22(31,23(26,27)28)16-8-9-29-20(11-16)14-4-3-5-15(10-14)21(30)32-2/h3-13,31H,1-2H3.
What are the key properties of methyl 3-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate?
methyl 3-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate has a molecular weight of 467.85 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate is sourced from PubChem (CID 57421276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).