methyl 6-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate

C22H17Cl2F3N2O4 — CID 59508609

IUPACmethyl 6-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Oc2ccc(C(C)C(O)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)nc1
InChIInChI=1S/C22H17Cl2F3N2O4/c1-12(21(31,22(25,26)27)14-7-8-28-18(24)9-14)16-5-4-15(10-17(16)23)33-19-6-3-13(11-29-19)20(30)32-2/h3-12,31H,1-2H3
InChIKeyFZUOUEFTHDEITG-UHFFFAOYSA-N
MW501.29 g/mol
LogP5.92
Rot. Bonds6

About methyl 6-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate

methyl 6-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate (PubChem CID 59508609) has the molecular formula C22H17Cl2F3N2O4 and a molecular weight of 501.29 g/mol. Its IUPAC name is methyl 6-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate
PubChem CID59508609
Molecular FormulaC22H17Cl2F3N2O4
Molecular Weight501.29 g/mol
Exact Mass500.05
IUPAC Namemethyl 6-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Oc2ccc(C(C)C(O)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)nc1
InChIInChI=1S/C22H17Cl2F3N2O4/c1-12(21(31,22(25,26)27)14-7-8-28-18(24)9-14)16-5-4-15(10-17(16)23)33-19-6-3-13(11-29-19)20(30)32-2/h3-12,31H,1-2H3
InChIKeyFZUOUEFTHDEITG-UHFFFAOYSA-N
XLogP5.92
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.29
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate (CID 59508609) is methyl 6-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate is COC(=O)c1ccc(Oc2ccc(C(C)C(O)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)nc1.
What is the InChIKey of methyl 6-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate?
The InChIKey is FZUOUEFTHDEITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F3N2O4/c1-12(21(31,22(25,26)27)14-7-8-28-18(24)9-14)16-5-4-15(10-17(16)23)33-19-6-3-13(11-29-19)20(30)32-2/h3-12,31H,1-2H3.
What are the key properties of methyl 6-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate?
methyl 6-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate has a molecular weight of 501.29 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate is sourced from PubChem (CID 59508609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).