ethyl 2-[2-(7-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-fluorophenoxy]acetate

C19H19BrFNO3 — CID 141315131

IUPACethyl 2-[2-(7-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-fluorophenoxy]acetate
SMILESCCOC(=O)COc1ccc(F)cc1C1NCCc2ccc(Br)cc21
InChIInChI=1S/C19H19BrFNO3/c1-2-24-18(23)11-25-17-6-5-14(21)10-16(17)19-15-9-13(20)4-3-12(15)7-8-22-19/h3-6,9-10,19,22H,2,7-8,11H2,1H3
InChIKeyNUJNMIPYVVPKBL-UHFFFAOYSA-N
MW408.27 g/mol
LogP3.77
Rot. Bonds5

About ethyl 2-[2-(7-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-fluorophenoxy]acetate

ethyl 2-[2-(7-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-fluorophenoxy]acetate (PubChem CID 141315131) has the molecular formula C19H19BrFNO3 and a molecular weight of 408.27 g/mol. Its IUPAC name is ethyl 2-[2-(7-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-fluorophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(7-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-fluorophenoxy]acetate
PubChem CID141315131
Molecular FormulaC19H19BrFNO3
Molecular Weight408.27 g/mol
Exact Mass407.05
IUPAC Nameethyl 2-[2-(7-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-fluorophenoxy]acetate
SMILESCCOC(=O)COc1ccc(F)cc1C1NCCc2ccc(Br)cc21
InChIInChI=1S/C19H19BrFNO3/c1-2-24-18(23)11-25-17-6-5-14(21)10-16(17)19-15-9-13(20)4-3-12(15)7-8-22-19/h3-6,9-10,19,22H,2,7-8,11H2,1H3
InChIKeyNUJNMIPYVVPKBL-UHFFFAOYSA-N
XLogP3.77
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(7-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-fluorophenoxy]acetate?
The IUPAC name of ethyl 2-[2-(7-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-fluorophenoxy]acetate (CID 141315131) is ethyl 2-[2-(7-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-fluorophenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-(7-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-fluorophenoxy]acetate?
The canonical SMILES for ethyl 2-[2-(7-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-fluorophenoxy]acetate is CCOC(=O)COc1ccc(F)cc1C1NCCc2ccc(Br)cc21.
What is the InChIKey of ethyl 2-[2-(7-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-fluorophenoxy]acetate?
The InChIKey is NUJNMIPYVVPKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFNO3/c1-2-24-18(23)11-25-17-6-5-14(21)10-16(17)19-15-9-13(20)4-3-12(15)7-8-22-19/h3-6,9-10,19,22H,2,7-8,11H2,1H3.
What are the key properties of ethyl 2-[2-(7-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-fluorophenoxy]acetate?
ethyl 2-[2-(7-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-fluorophenoxy]acetate has a molecular weight of 408.27 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(7-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-fluorophenoxy]acetate is sourced from PubChem (CID 141315131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).