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

C25H24ClF3N2O5 — CID 46940640

IUPACmethyl 4-[2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCOc2ccc(C(C)C(O)(c3cnc(C)cn3)C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C25H24ClF3N2O5/c1-15-13-31-22(14-30-15)24(33,25(27,28)29)16(2)20-9-8-19(12-21(20)26)36-11-10-35-18-6-4-17(5-7-18)23(32)34-3/h4-9,12-14,16,33H,10-11H2,1-3H3
InChIKeyAPLWYEHGJQVQPW-UHFFFAOYSA-N
MW524.92 g/mol
LogP5.24
Rot. Bonds9

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

methyl 4-[2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]ethoxy]benzoate (PubChem CID 46940640) has the molecular formula C25H24ClF3N2O5 and a molecular weight of 524.92 g/mol. Its IUPAC name is methyl 4-[2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]ethoxy]benzoate
PubChem CID46940640
Molecular FormulaC25H24ClF3N2O5
Molecular Weight524.92 g/mol
Exact Mass524.13
IUPAC Namemethyl 4-[2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCOc2ccc(C(C)C(O)(c3cnc(C)cn3)C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C25H24ClF3N2O5/c1-15-13-31-22(14-30-15)24(33,25(27,28)29)16(2)20-9-8-19(12-21(20)26)36-11-10-35-18-6-4-17(5-7-18)23(32)34-3/h4-9,12-14,16,33H,10-11H2,1-3H3
InChIKeyAPLWYEHGJQVQPW-UHFFFAOYSA-N
XLogP5.24
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.92
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]ethoxy]benzoate?
The IUPAC name of methyl 4-[2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]ethoxy]benzoate (CID 46940640) is methyl 4-[2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]ethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]ethoxy]benzoate?
The canonical SMILES for methyl 4-[2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]ethoxy]benzoate is COC(=O)c1ccc(OCCOc2ccc(C(C)C(O)(c3cnc(C)cn3)C(F)(F)F)c(Cl)c2)cc1.
What is the InChIKey of methyl 4-[2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]ethoxy]benzoate?
The InChIKey is APLWYEHGJQVQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N2O5/c1-15-13-31-22(14-30-15)24(33,25(27,28)29)16(2)20-9-8-19(12-21(20)26)36-11-10-35-18-6-4-17(5-7-18)23(32)34-3/h4-9,12-14,16,33H,10-11H2,1-3H3.
What are the key properties of methyl 4-[2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]ethoxy]benzoate?
methyl 4-[2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]ethoxy]benzoate has a molecular weight of 524.92 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]ethoxy]benzoate is sourced from PubChem (CID 46940640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).