2-O-benzyl 4-O-methyl 5-butyl-3-(4-fluorophenyl)-3H-1,2-oxazole-2,4-dicarboxylate

C23H24FNO5 — CID 132544688

IUPAC2-O-benzyl 4-O-methyl 5-butyl-3-(4-fluorophenyl)-3H-1,2-oxazole-2,4-dicarboxylate
SMILESCCCCC1=C(C(=O)OC)C(c2ccc(F)cc2)N(C(=O)OCc2ccccc2)O1
InChIInChI=1S/C23H24FNO5/c1-3-4-10-19-20(22(26)28-2)21(17-11-13-18(24)14-12-17)25(30-19)23(27)29-15-16-8-6-5-7-9-16/h5-9,11-14,21H,3-4,10,15H2,1-2H3
InChIKeyWNGQCUZHUJFALC-UHFFFAOYSA-N
MW413.45 g/mol
LogP5.07
Rot. Bonds7

About 2-O-benzyl 4-O-methyl 5-butyl-3-(4-fluorophenyl)-3H-1,2-oxazole-2,4-dicarboxylate

2-O-benzyl 4-O-methyl 5-butyl-3-(4-fluorophenyl)-3H-1,2-oxazole-2,4-dicarboxylate (PubChem CID 132544688) has the molecular formula C23H24FNO5 and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-O-benzyl 4-O-methyl 5-butyl-3-(4-fluorophenyl)-3H-1,2-oxazole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 4-O-methyl 5-butyl-3-(4-fluorophenyl)-3H-1,2-oxazole-2,4-dicarboxylate
PubChem CID132544688
Molecular FormulaC23H24FNO5
Molecular Weight413.45 g/mol
Exact Mass413.16
IUPAC Name2-O-benzyl 4-O-methyl 5-butyl-3-(4-fluorophenyl)-3H-1,2-oxazole-2,4-dicarboxylate
SMILESCCCCC1=C(C(=O)OC)C(c2ccc(F)cc2)N(C(=O)OCc2ccccc2)O1
InChIInChI=1S/C23H24FNO5/c1-3-4-10-19-20(22(26)28-2)21(17-11-13-18(24)14-12-17)25(30-19)23(27)29-15-16-8-6-5-7-9-16/h5-9,11-14,21H,3-4,10,15H2,1-2H3
InChIKeyWNGQCUZHUJFALC-UHFFFAOYSA-N
XLogP5.07
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.45
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 4-O-methyl 5-butyl-3-(4-fluorophenyl)-3H-1,2-oxazole-2,4-dicarboxylate?
The IUPAC name of 2-O-benzyl 4-O-methyl 5-butyl-3-(4-fluorophenyl)-3H-1,2-oxazole-2,4-dicarboxylate (CID 132544688) is 2-O-benzyl 4-O-methyl 5-butyl-3-(4-fluorophenyl)-3H-1,2-oxazole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 4-O-methyl 5-butyl-3-(4-fluorophenyl)-3H-1,2-oxazole-2,4-dicarboxylate?
The canonical SMILES for 2-O-benzyl 4-O-methyl 5-butyl-3-(4-fluorophenyl)-3H-1,2-oxazole-2,4-dicarboxylate is CCCCC1=C(C(=O)OC)C(c2ccc(F)cc2)N(C(=O)OCc2ccccc2)O1.
What is the InChIKey of 2-O-benzyl 4-O-methyl 5-butyl-3-(4-fluorophenyl)-3H-1,2-oxazole-2,4-dicarboxylate?
The InChIKey is WNGQCUZHUJFALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO5/c1-3-4-10-19-20(22(26)28-2)21(17-11-13-18(24)14-12-17)25(30-19)23(27)29-15-16-8-6-5-7-9-16/h5-9,11-14,21H,3-4,10,15H2,1-2H3.
What are the key properties of 2-O-benzyl 4-O-methyl 5-butyl-3-(4-fluorophenyl)-3H-1,2-oxazole-2,4-dicarboxylate?
2-O-benzyl 4-O-methyl 5-butyl-3-(4-fluorophenyl)-3H-1,2-oxazole-2,4-dicarboxylate has a molecular weight of 413.45 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 4-O-methyl 5-butyl-3-(4-fluorophenyl)-3H-1,2-oxazole-2,4-dicarboxylate is sourced from PubChem (CID 132544688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).