(5-acetamido-4-benzoyloxy-3-fluoro-2-hydroxypentyl) benzoate

C21H22FNO6 — CID 71171233

IUPAC(5-acetamido-4-benzoyloxy-3-fluoro-2-hydroxypentyl) benzoate
SMILESCC(=O)NCC(OC(=O)c1ccccc1)C(F)C(O)COC(=O)c1ccccc1
InChIInChI=1S/C21H22FNO6/c1-14(24)23-12-18(29-21(27)16-10-6-3-7-11-16)19(22)17(25)13-28-20(26)15-8-4-2-5-9-15/h2-11,17-19,25H,12-13H2,1H3,(H,23,24)
InChIKeyUHNCMVDEHZCWIZ-UHFFFAOYSA-N
MW403.41 g/mol
LogP1.90
Rot. Bonds9

About (5-acetamido-4-benzoyloxy-3-fluoro-2-hydroxypentyl) benzoate

(5-acetamido-4-benzoyloxy-3-fluoro-2-hydroxypentyl) benzoate (PubChem CID 71171233) has the molecular formula C21H22FNO6 and a molecular weight of 403.41 g/mol. Its IUPAC name is (5-acetamido-4-benzoyloxy-3-fluoro-2-hydroxypentyl) benzoate.

Molecular Properties

Compound Name(5-acetamido-4-benzoyloxy-3-fluoro-2-hydroxypentyl) benzoate
PubChem CID71171233
Molecular FormulaC21H22FNO6
Molecular Weight403.41 g/mol
Exact Mass403.14
IUPAC Name(5-acetamido-4-benzoyloxy-3-fluoro-2-hydroxypentyl) benzoate
SMILESCC(=O)NCC(OC(=O)c1ccccc1)C(F)C(O)COC(=O)c1ccccc1
InChIInChI=1S/C21H22FNO6/c1-14(24)23-12-18(29-21(27)16-10-6-3-7-11-16)19(22)17(25)13-28-20(26)15-8-4-2-5-9-15/h2-11,17-19,25H,12-13H2,1H3,(H,23,24)
InChIKeyUHNCMVDEHZCWIZ-UHFFFAOYSA-N
XLogP1.90
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-acetamido-4-benzoyloxy-3-fluoro-2-hydroxypentyl) benzoate?
The IUPAC name of (5-acetamido-4-benzoyloxy-3-fluoro-2-hydroxypentyl) benzoate (CID 71171233) is (5-acetamido-4-benzoyloxy-3-fluoro-2-hydroxypentyl) benzoate.
What is the SMILES notation for (5-acetamido-4-benzoyloxy-3-fluoro-2-hydroxypentyl) benzoate?
The canonical SMILES for (5-acetamido-4-benzoyloxy-3-fluoro-2-hydroxypentyl) benzoate is CC(=O)NCC(OC(=O)c1ccccc1)C(F)C(O)COC(=O)c1ccccc1.
What is the InChIKey of (5-acetamido-4-benzoyloxy-3-fluoro-2-hydroxypentyl) benzoate?
The InChIKey is UHNCMVDEHZCWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO6/c1-14(24)23-12-18(29-21(27)16-10-6-3-7-11-16)19(22)17(25)13-28-20(26)15-8-4-2-5-9-15/h2-11,17-19,25H,12-13H2,1H3,(H,23,24).
What are the key properties of (5-acetamido-4-benzoyloxy-3-fluoro-2-hydroxypentyl) benzoate?
(5-acetamido-4-benzoyloxy-3-fluoro-2-hydroxypentyl) benzoate has a molecular weight of 403.41 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetamido-4-benzoyloxy-3-fluoro-2-hydroxypentyl) benzoate is sourced from PubChem (CID 71171233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).