methyl (3R)-5-[5-bromo-2-(2-methoxyethyl)phenyl]-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate

C18H24BrF3O4 — CID 143435471

IUPACmethyl (3R)-5-[5-bromo-2-(2-methoxyethyl)phenyl]-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
SMILESCOCCc1ccc(Br)cc1C(C)(C)C[C@@](O)(CC(=O)OC)C(F)(F)F
InChIInChI=1S/C18H24BrF3O4/c1-16(2,11-17(24,18(20,21)22)10-15(23)26-4)14-9-13(19)6-5-12(14)7-8-25-3/h5-6,9,24H,7-8,10-11H2,1-4H3/t17-/m0/s1
InChIKeyNXVNTCHLRUTNTJ-KRWDZBQOSA-N
MW441.28 g/mol
LogP4.16
Rot. Bonds8

About methyl (3R)-5-[5-bromo-2-(2-methoxyethyl)phenyl]-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate

methyl (3R)-5-[5-bromo-2-(2-methoxyethyl)phenyl]-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate (PubChem CID 143435471) has the molecular formula C18H24BrF3O4 and a molecular weight of 441.28 g/mol. Its IUPAC name is methyl (3R)-5-[5-bromo-2-(2-methoxyethyl)phenyl]-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate.

Molecular Properties

Compound Namemethyl (3R)-5-[5-bromo-2-(2-methoxyethyl)phenyl]-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
PubChem CID143435471
Molecular FormulaC18H24BrF3O4
Molecular Weight441.28 g/mol
Exact Mass440.08
IUPAC Namemethyl (3R)-5-[5-bromo-2-(2-methoxyethyl)phenyl]-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
SMILESCOCCc1ccc(Br)cc1C(C)(C)C[C@@](O)(CC(=O)OC)C(F)(F)F
InChIInChI=1S/C18H24BrF3O4/c1-16(2,11-17(24,18(20,21)22)10-15(23)26-4)14-9-13(19)6-5-12(14)7-8-25-3/h5-6,9,24H,7-8,10-11H2,1-4H3/t17-/m0/s1
InChIKeyNXVNTCHLRUTNTJ-KRWDZBQOSA-N
XLogP4.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.28
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-5-[5-bromo-2-(2-methoxyethyl)phenyl]-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate?
The IUPAC name of methyl (3R)-5-[5-bromo-2-(2-methoxyethyl)phenyl]-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate (CID 143435471) is methyl (3R)-5-[5-bromo-2-(2-methoxyethyl)phenyl]-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate.
What is the SMILES notation for methyl (3R)-5-[5-bromo-2-(2-methoxyethyl)phenyl]-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate?
The canonical SMILES for methyl (3R)-5-[5-bromo-2-(2-methoxyethyl)phenyl]-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate is COCCc1ccc(Br)cc1C(C)(C)C[C@@](O)(CC(=O)OC)C(F)(F)F.
What is the InChIKey of methyl (3R)-5-[5-bromo-2-(2-methoxyethyl)phenyl]-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate?
The InChIKey is NXVNTCHLRUTNTJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H24BrF3O4/c1-16(2,11-17(24,18(20,21)22)10-15(23)26-4)14-9-13(19)6-5-12(14)7-8-25-3/h5-6,9,24H,7-8,10-11H2,1-4H3/t17-/m0/s1.
What are the key properties of methyl (3R)-5-[5-bromo-2-(2-methoxyethyl)phenyl]-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate?
methyl (3R)-5-[5-bromo-2-(2-methoxyethyl)phenyl]-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate has a molecular weight of 441.28 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-5-[5-bromo-2-(2-methoxyethyl)phenyl]-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate is sourced from PubChem (CID 143435471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).