[(4R)-4-(acetyloxymethyl)-2-phenyl-5H-1,3-oxazol-4-yl]methyl 4-bromobenzoate

C20H18BrNO5 — CID 102181639

IUPAC[(4R)-4-(acetyloxymethyl)-2-phenyl-5H-1,3-oxazol-4-yl]methyl 4-bromobenzoate
SMILESCC(=O)OC[C@@]1(COC(=O)c2ccc(Br)cc2)COC(c2ccccc2)=N1
InChIInChI=1S/C20H18BrNO5/c1-14(23)25-11-20(12-26-18(22-20)15-5-3-2-4-6-15)13-27-19(24)16-7-9-17(21)10-8-16/h2-10H,11-13H2,1H3/t20-/m0/s1
InChIKeyKPXXMJZWGIFWJP-FQEVSTJZSA-N
MW432.27 g/mol
LogP3.38
Rot. Bonds6

About [(4R)-4-(acetyloxymethyl)-2-phenyl-5H-1,3-oxazol-4-yl]methyl 4-bromobenzoate

[(4R)-4-(acetyloxymethyl)-2-phenyl-5H-1,3-oxazol-4-yl]methyl 4-bromobenzoate (PubChem CID 102181639) has the molecular formula C20H18BrNO5 and a molecular weight of 432.27 g/mol. Its IUPAC name is [(4R)-4-(acetyloxymethyl)-2-phenyl-5H-1,3-oxazol-4-yl]methyl 4-bromobenzoate.

Molecular Properties

Compound Name[(4R)-4-(acetyloxymethyl)-2-phenyl-5H-1,3-oxazol-4-yl]methyl 4-bromobenzoate
PubChem CID102181639
Molecular FormulaC20H18BrNO5
Molecular Weight432.27 g/mol
Exact Mass431.04
IUPAC Name[(4R)-4-(acetyloxymethyl)-2-phenyl-5H-1,3-oxazol-4-yl]methyl 4-bromobenzoate
SMILESCC(=O)OC[C@@]1(COC(=O)c2ccc(Br)cc2)COC(c2ccccc2)=N1
InChIInChI=1S/C20H18BrNO5/c1-14(23)25-11-20(12-26-18(22-20)15-5-3-2-4-6-15)13-27-19(24)16-7-9-17(21)10-8-16/h2-10H,11-13H2,1H3/t20-/m0/s1
InChIKeyKPXXMJZWGIFWJP-FQEVSTJZSA-N
XLogP3.38
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(4R)-4-(acetyloxymethyl)-2-phenyl-5H-1,3-oxazol-4-yl]methyl 4-bromobenzoate?
The IUPAC name of [(4R)-4-(acetyloxymethyl)-2-phenyl-5H-1,3-oxazol-4-yl]methyl 4-bromobenzoate (CID 102181639) is [(4R)-4-(acetyloxymethyl)-2-phenyl-5H-1,3-oxazol-4-yl]methyl 4-bromobenzoate.
What is the SMILES notation for [(4R)-4-(acetyloxymethyl)-2-phenyl-5H-1,3-oxazol-4-yl]methyl 4-bromobenzoate?
The canonical SMILES for [(4R)-4-(acetyloxymethyl)-2-phenyl-5H-1,3-oxazol-4-yl]methyl 4-bromobenzoate is CC(=O)OC[C@@]1(COC(=O)c2ccc(Br)cc2)COC(c2ccccc2)=N1.
What is the InChIKey of [(4R)-4-(acetyloxymethyl)-2-phenyl-5H-1,3-oxazol-4-yl]methyl 4-bromobenzoate?
The InChIKey is KPXXMJZWGIFWJP-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H18BrNO5/c1-14(23)25-11-20(12-26-18(22-20)15-5-3-2-4-6-15)13-27-19(24)16-7-9-17(21)10-8-16/h2-10H,11-13H2,1H3/t20-/m0/s1.
What are the key properties of [(4R)-4-(acetyloxymethyl)-2-phenyl-5H-1,3-oxazol-4-yl]methyl 4-bromobenzoate?
[(4R)-4-(acetyloxymethyl)-2-phenyl-5H-1,3-oxazol-4-yl]methyl 4-bromobenzoate has a molecular weight of 432.27 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-(acetyloxymethyl)-2-phenyl-5H-1,3-oxazol-4-yl]methyl 4-bromobenzoate is sourced from PubChem (CID 102181639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).