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

C23H18Cl2F3NO3 — CID 46939952

IUPACmethyl 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(C)C(O)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C23H18Cl2F3NO3/c1-13(22(31,23(26,27)28)17-9-10-29-20(25)12-17)18-8-7-16(11-19(18)24)14-3-5-15(6-4-14)21(30)32-2/h3-13,31H,1-2H3
InChIKeyDGZSTIMPLVUKRI-UHFFFAOYSA-N
MW484.30 g/mol
LogP6.40
Rot. Bonds5

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

methyl 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate (PubChem CID 46939952) has the molecular formula C23H18Cl2F3NO3 and a molecular weight of 484.30 g/mol. Its IUPAC name is methyl 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate
PubChem CID46939952
Molecular FormulaC23H18Cl2F3NO3
Molecular Weight484.30 g/mol
Exact Mass483.06
IUPAC Namemethyl 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(C)C(O)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C23H18Cl2F3NO3/c1-13(22(31,23(26,27)28)17-9-10-29-20(25)12-17)18-8-7-16(11-19(18)24)14-3-5-15(6-4-14)21(30)32-2/h3-13,31H,1-2H3
InChIKeyDGZSTIMPLVUKRI-UHFFFAOYSA-N
XLogP6.40
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.30
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate?
The IUPAC name of methyl 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate (CID 46939952) is methyl 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate?
The canonical SMILES for methyl 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(C(C)C(O)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)cc1.
What is the InChIKey of methyl 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate?
The InChIKey is DGZSTIMPLVUKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F3NO3/c1-13(22(31,23(26,27)28)17-9-10-29-20(25)12-17)18-8-7-16(11-19(18)24)14-3-5-15(6-4-14)21(30)32-2/h3-13,31H,1-2H3.
What are the key properties of methyl 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate?
methyl 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate has a molecular weight of 484.30 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate is sourced from PubChem (CID 46939952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).