methyl 4-[2-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]benzoate

C28H28F3NO3 — CID 59729430

IUPACmethyl 4-[2-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OC(CC2CCCCC2)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1
InChIInChI=1S/C28H28F3NO3/c1-34-27(33)21-9-14-24(15-10-21)35-26(17-19-5-3-2-4-6-19)22-11-16-25(32-18-22)20-7-12-23(13-8-20)28(29,30)31/h7-16,18-19,26H,2-6,17H2,1H3
InChIKeyUMXISQIGALEEOQ-UHFFFAOYSA-N
MW483.53 g/mol
LogP7.64
Rot. Bonds7

About methyl 4-[2-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]benzoate

methyl 4-[2-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]benzoate (PubChem CID 59729430) has the molecular formula C28H28F3NO3 and a molecular weight of 483.53 g/mol. Its IUPAC name is methyl 4-[2-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]benzoate
PubChem CID59729430
Molecular FormulaC28H28F3NO3
Molecular Weight483.53 g/mol
Exact Mass483.20
IUPAC Namemethyl 4-[2-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OC(CC2CCCCC2)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1
InChIInChI=1S/C28H28F3NO3/c1-34-27(33)21-9-14-24(15-10-21)35-26(17-19-5-3-2-4-6-19)22-11-16-25(32-18-22)20-7-12-23(13-8-20)28(29,30)31/h7-16,18-19,26H,2-6,17H2,1H3
InChIKeyUMXISQIGALEEOQ-UHFFFAOYSA-N
XLogP7.64
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]benzoate?
The IUPAC name of methyl 4-[2-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]benzoate (CID 59729430) is methyl 4-[2-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]benzoate?
The canonical SMILES for methyl 4-[2-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]benzoate is COC(=O)c1ccc(OC(CC2CCCCC2)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1.
What is the InChIKey of methyl 4-[2-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]benzoate?
The InChIKey is UMXISQIGALEEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO3/c1-34-27(33)21-9-14-24(15-10-21)35-26(17-19-5-3-2-4-6-19)22-11-16-25(32-18-22)20-7-12-23(13-8-20)28(29,30)31/h7-16,18-19,26H,2-6,17H2,1H3.
What are the key properties of methyl 4-[2-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]benzoate?
methyl 4-[2-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]benzoate has a molecular weight of 483.53 g/mol, XLogP of 7.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]benzoate is sourced from PubChem (CID 59729430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).