ethyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoate

C25H24ClF3N2O4 — CID 46940553

IUPACethyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoate
SMILESCCOC(=O)c1ccc(COc2ccc(C(C)C(O)(c3cnc(C)cn3)C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C25H24ClF3N2O4/c1-4-34-23(32)18-7-5-17(6-8-18)14-35-19-9-10-20(21(26)11-19)16(3)24(33,25(27,28)29)22-13-30-15(2)12-31-22/h5-13,16,33H,4,14H2,1-3H3
InChIKeySWGXVORIDNZFBQ-UHFFFAOYSA-N
MW508.92 g/mol
LogP5.75
Rot. Bonds8

About ethyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoate

ethyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoate (PubChem CID 46940553) has the molecular formula C25H24ClF3N2O4 and a molecular weight of 508.92 g/mol. Its IUPAC name is ethyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoate
PubChem CID46940553
Molecular FormulaC25H24ClF3N2O4
Molecular Weight508.92 g/mol
Exact Mass508.14
IUPAC Nameethyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoate
SMILESCCOC(=O)c1ccc(COc2ccc(C(C)C(O)(c3cnc(C)cn3)C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C25H24ClF3N2O4/c1-4-34-23(32)18-7-5-17(6-8-18)14-35-19-9-10-20(21(26)11-19)16(3)24(33,25(27,28)29)22-13-30-15(2)12-31-22/h5-13,16,33H,4,14H2,1-3H3
InChIKeySWGXVORIDNZFBQ-UHFFFAOYSA-N
XLogP5.75
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.92
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoate?
The IUPAC name of ethyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoate (CID 46940553) is ethyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoate?
The canonical SMILES for ethyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoate is CCOC(=O)c1ccc(COc2ccc(C(C)C(O)(c3cnc(C)cn3)C(F)(F)F)c(Cl)c2)cc1.
What is the InChIKey of ethyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoate?
The InChIKey is SWGXVORIDNZFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N2O4/c1-4-34-23(32)18-7-5-17(6-8-18)14-35-19-9-10-20(21(26)11-19)16(3)24(33,25(27,28)29)22-13-30-15(2)12-31-22/h5-13,16,33H,4,14H2,1-3H3.
What are the key properties of ethyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoate?
ethyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoate has a molecular weight of 508.92 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoate is sourced from PubChem (CID 46940553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).