5-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl pentanedioate

C14H16BrFO4 — CID 91718135

IUPAC5-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl pentanedioate
SMILESCCOC(=O)CCCC(=O)OCc1cc(F)ccc1Br
InChIInChI=1S/C14H16BrFO4/c1-2-19-13(17)4-3-5-14(18)20-9-10-8-11(16)6-7-12(10)15/h6-8H,2-5,9H2,1H3
InChIKeyPZHWRTHGTKHXSG-UHFFFAOYSA-N
MW347.18 g/mol
LogP3.36
Rot. Bonds7

About 5-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl pentanedioate

5-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl pentanedioate (PubChem CID 91718135) has the molecular formula C14H16BrFO4 and a molecular weight of 347.18 g/mol. Its IUPAC name is 5-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl pentanedioate.

Molecular Properties

Compound Name5-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl pentanedioate
PubChem CID91718135
Molecular FormulaC14H16BrFO4
Molecular Weight347.18 g/mol
Exact Mass346.02
IUPAC Name5-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl pentanedioate
SMILESCCOC(=O)CCCC(=O)OCc1cc(F)ccc1Br
InChIInChI=1S/C14H16BrFO4/c1-2-19-13(17)4-3-5-14(18)20-9-10-8-11(16)6-7-12(10)15/h6-8H,2-5,9H2,1H3
InChIKeyPZHWRTHGTKHXSG-UHFFFAOYSA-N
XLogP3.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl pentanedioate?
The IUPAC name of 5-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl pentanedioate (CID 91718135) is 5-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl pentanedioate.
What is the SMILES notation for 5-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl pentanedioate?
The canonical SMILES for 5-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl pentanedioate is CCOC(=O)CCCC(=O)OCc1cc(F)ccc1Br.
What is the InChIKey of 5-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl pentanedioate?
The InChIKey is PZHWRTHGTKHXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFO4/c1-2-19-13(17)4-3-5-14(18)20-9-10-8-11(16)6-7-12(10)15/h6-8H,2-5,9H2,1H3.
What are the key properties of 5-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl pentanedioate?
5-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl pentanedioate has a molecular weight of 347.18 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl pentanedioate is sourced from PubChem (CID 91718135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).