methyl 4-[2-(3-fluorophenyl)-6-hydroxy-3-methylnaphthalen-1-yl]oxy-2-(trifluoromethyl)benzoate

C26H18F4O4 — CID 11540051

IUPACmethyl 4-[2-(3-fluorophenyl)-6-hydroxy-3-methylnaphthalen-1-yl]oxy-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(Oc2c(-c3cccc(F)c3)c(C)cc3cc(O)ccc23)cc1C(F)(F)F
InChIInChI=1S/C26H18F4O4/c1-14-10-16-12-18(31)6-8-20(16)24(23(14)15-4-3-5-17(27)11-15)34-19-7-9-21(25(32)33-2)22(13-19)26(28,29)30/h3-13,31H,1-2H3
InChIKeyHYGPGVMCMDLCPZ-UHFFFAOYSA-N
MW470.42 g/mol
LogP7.26
Rot. Bonds4

About methyl 4-[2-(3-fluorophenyl)-6-hydroxy-3-methylnaphthalen-1-yl]oxy-2-(trifluoromethyl)benzoate

methyl 4-[2-(3-fluorophenyl)-6-hydroxy-3-methylnaphthalen-1-yl]oxy-2-(trifluoromethyl)benzoate (PubChem CID 11540051) has the molecular formula C26H18F4O4 and a molecular weight of 470.42 g/mol. Its IUPAC name is methyl 4-[2-(3-fluorophenyl)-6-hydroxy-3-methylnaphthalen-1-yl]oxy-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(3-fluorophenyl)-6-hydroxy-3-methylnaphthalen-1-yl]oxy-2-(trifluoromethyl)benzoate
PubChem CID11540051
Molecular FormulaC26H18F4O4
Molecular Weight470.42 g/mol
Exact Mass470.11
IUPAC Namemethyl 4-[2-(3-fluorophenyl)-6-hydroxy-3-methylnaphthalen-1-yl]oxy-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(Oc2c(-c3cccc(F)c3)c(C)cc3cc(O)ccc23)cc1C(F)(F)F
InChIInChI=1S/C26H18F4O4/c1-14-10-16-12-18(31)6-8-20(16)24(23(14)15-4-3-5-17(27)11-15)34-19-7-9-21(25(32)33-2)22(13-19)26(28,29)30/h3-13,31H,1-2H3
InChIKeyHYGPGVMCMDLCPZ-UHFFFAOYSA-N
XLogP7.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.42
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-fluorophenyl)-6-hydroxy-3-methylnaphthalen-1-yl]oxy-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-[2-(3-fluorophenyl)-6-hydroxy-3-methylnaphthalen-1-yl]oxy-2-(trifluoromethyl)benzoate (CID 11540051) is methyl 4-[2-(3-fluorophenyl)-6-hydroxy-3-methylnaphthalen-1-yl]oxy-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-[2-(3-fluorophenyl)-6-hydroxy-3-methylnaphthalen-1-yl]oxy-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-[2-(3-fluorophenyl)-6-hydroxy-3-methylnaphthalen-1-yl]oxy-2-(trifluoromethyl)benzoate is COC(=O)c1ccc(Oc2c(-c3cccc(F)c3)c(C)cc3cc(O)ccc23)cc1C(F)(F)F.
What is the InChIKey of methyl 4-[2-(3-fluorophenyl)-6-hydroxy-3-methylnaphthalen-1-yl]oxy-2-(trifluoromethyl)benzoate?
The InChIKey is HYGPGVMCMDLCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4O4/c1-14-10-16-12-18(31)6-8-20(16)24(23(14)15-4-3-5-17(27)11-15)34-19-7-9-21(25(32)33-2)22(13-19)26(28,29)30/h3-13,31H,1-2H3.
What are the key properties of methyl 4-[2-(3-fluorophenyl)-6-hydroxy-3-methylnaphthalen-1-yl]oxy-2-(trifluoromethyl)benzoate?
methyl 4-[2-(3-fluorophenyl)-6-hydroxy-3-methylnaphthalen-1-yl]oxy-2-(trifluoromethyl)benzoate has a molecular weight of 470.42 g/mol, XLogP of 7.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-fluorophenyl)-6-hydroxy-3-methylnaphthalen-1-yl]oxy-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 11540051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).