methyl 4-[4,4-difluoro-1-[4-(pyridin-2-ylmethoxy)phenyl]cyclohexyl]benzoate

C26H25F2NO3 — CID 66864439

IUPACmethyl 4-[4,4-difluoro-1-[4-(pyridin-2-ylmethoxy)phenyl]cyclohexyl]benzoate
SMILESCOC(=O)c1ccc(C2(c3ccc(OCc4ccccn4)cc3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C26H25F2NO3/c1-31-24(30)19-5-7-20(8-6-19)25(13-15-26(27,28)16-14-25)21-9-11-23(12-10-21)32-18-22-4-2-3-17-29-22/h2-12,17H,13-16,18H2,1H3
InChIKeyHLZPZILNCNNKDX-UHFFFAOYSA-N
MW437.49 g/mol
LogP5.94
Rot. Bonds6

About methyl 4-[4,4-difluoro-1-[4-(pyridin-2-ylmethoxy)phenyl]cyclohexyl]benzoate

methyl 4-[4,4-difluoro-1-[4-(pyridin-2-ylmethoxy)phenyl]cyclohexyl]benzoate (PubChem CID 66864439) has the molecular formula C26H25F2NO3 and a molecular weight of 437.49 g/mol. Its IUPAC name is methyl 4-[4,4-difluoro-1-[4-(pyridin-2-ylmethoxy)phenyl]cyclohexyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4,4-difluoro-1-[4-(pyridin-2-ylmethoxy)phenyl]cyclohexyl]benzoate
PubChem CID66864439
Molecular FormulaC26H25F2NO3
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Namemethyl 4-[4,4-difluoro-1-[4-(pyridin-2-ylmethoxy)phenyl]cyclohexyl]benzoate
SMILESCOC(=O)c1ccc(C2(c3ccc(OCc4ccccn4)cc3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C26H25F2NO3/c1-31-24(30)19-5-7-20(8-6-19)25(13-15-26(27,28)16-14-25)21-9-11-23(12-10-21)32-18-22-4-2-3-17-29-22/h2-12,17H,13-16,18H2,1H3
InChIKeyHLZPZILNCNNKDX-UHFFFAOYSA-N
XLogP5.94
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.49
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4,4-difluoro-1-[4-(pyridin-2-ylmethoxy)phenyl]cyclohexyl]benzoate?
The IUPAC name of methyl 4-[4,4-difluoro-1-[4-(pyridin-2-ylmethoxy)phenyl]cyclohexyl]benzoate (CID 66864439) is methyl 4-[4,4-difluoro-1-[4-(pyridin-2-ylmethoxy)phenyl]cyclohexyl]benzoate.
What is the SMILES notation for methyl 4-[4,4-difluoro-1-[4-(pyridin-2-ylmethoxy)phenyl]cyclohexyl]benzoate?
The canonical SMILES for methyl 4-[4,4-difluoro-1-[4-(pyridin-2-ylmethoxy)phenyl]cyclohexyl]benzoate is COC(=O)c1ccc(C2(c3ccc(OCc4ccccn4)cc3)CCC(F)(F)CC2)cc1.
What is the InChIKey of methyl 4-[4,4-difluoro-1-[4-(pyridin-2-ylmethoxy)phenyl]cyclohexyl]benzoate?
The InChIKey is HLZPZILNCNNKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2NO3/c1-31-24(30)19-5-7-20(8-6-19)25(13-15-26(27,28)16-14-25)21-9-11-23(12-10-21)32-18-22-4-2-3-17-29-22/h2-12,17H,13-16,18H2,1H3.
What are the key properties of methyl 4-[4,4-difluoro-1-[4-(pyridin-2-ylmethoxy)phenyl]cyclohexyl]benzoate?
methyl 4-[4,4-difluoro-1-[4-(pyridin-2-ylmethoxy)phenyl]cyclohexyl]benzoate has a molecular weight of 437.49 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4,4-difluoro-1-[4-(pyridin-2-ylmethoxy)phenyl]cyclohexyl]benzoate is sourced from PubChem (CID 66864439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).