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

C23H24FNO5 — CID 132544682

IUPAC2-O-benzyl 4-O-methyl 5-butyl-3-(2-fluorophenyl)-3H-1,2-oxazole-2,4-dicarboxylate
SMILESCCCCC1=C(C(=O)OC)C(c2ccccc2F)N(C(=O)OCc2ccccc2)O1
InChIInChI=1S/C23H24FNO5/c1-3-4-14-19-20(22(26)28-2)21(17-12-8-9-13-18(17)24)25(30-19)23(27)29-15-16-10-6-5-7-11-16/h5-13,21H,3-4,14-15H2,1-2H3
InChIKeyHOFMVDLHIITBPN-UHFFFAOYSA-N
MW413.45 g/mol
LogP5.07
Rot. Bonds7

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

2-O-benzyl 4-O-methyl 5-butyl-3-(2-fluorophenyl)-3H-1,2-oxazole-2,4-dicarboxylate (PubChem CID 132544682) 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-(2-fluorophenyl)-3H-1,2-oxazole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 4-O-methyl 5-butyl-3-(2-fluorophenyl)-3H-1,2-oxazole-2,4-dicarboxylate
PubChem CID132544682
Molecular FormulaC23H24FNO5
Molecular Weight413.45 g/mol
Exact Mass413.16
IUPAC Name2-O-benzyl 4-O-methyl 5-butyl-3-(2-fluorophenyl)-3H-1,2-oxazole-2,4-dicarboxylate
SMILESCCCCC1=C(C(=O)OC)C(c2ccccc2F)N(C(=O)OCc2ccccc2)O1
InChIInChI=1S/C23H24FNO5/c1-3-4-14-19-20(22(26)28-2)21(17-12-8-9-13-18(17)24)25(30-19)23(27)29-15-16-10-6-5-7-11-16/h5-13,21H,3-4,14-15H2,1-2H3
InChIKeyHOFMVDLHIITBPN-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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Related Compounds

2-O-benzyl 4-O-methyl 5-butyl-3-(4-fluorophenyl)-3H-1,2-oxazole-2,4-dicarboxylate
CID 132544688
benzyl N-[[(1S,2S)-2-(2-fluorophenyl)cyclopropyl]methyl]carbamate
CID 90226069
benzyl N-[(Z)-1-(2-fluorophenyl)-3-oxohept-1-enyl]carbamate
CID 71620201
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
benzyl 4-pentylpiperazine-1-carboxylate
CID 20795377
2-O-benzyl 4-O-ethyl 3-butan-2-yl-5-methyl-3H-1,2-oxazole-2,4-dicarboxylate
CID 102282839
benzyl 3-(aminomethyl)-2-(2-fluorophenyl)pyrrolidine-1-carboxylate
CID 83855434
1-O-benzyl 4-O-methyl (2S)-3-hydroxy-2-methyl-5-oxo-2H-pyrrole-1,4-dicarboxylate
CID 54717758
benzyl 2-(3-fluoro-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 66621283
N-butyl-2-phenylmethoxyacetamide
CID 126717674
(2S,4R)-2-(2-fluorophenyl)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 165141948
methyl 1-benzyl-4-hexyl-2-methylpyrrole-3-carboxylate
CID 102252868

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 4-O-methyl 5-butyl-3-(2-fluorophenyl)-3H-1,2-oxazole-2,4-dicarboxylate?
The IUPAC name of 2-O-benzyl 4-O-methyl 5-butyl-3-(2-fluorophenyl)-3H-1,2-oxazole-2,4-dicarboxylate (CID 132544682) is 2-O-benzyl 4-O-methyl 5-butyl-3-(2-fluorophenyl)-3H-1,2-oxazole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 4-O-methyl 5-butyl-3-(2-fluorophenyl)-3H-1,2-oxazole-2,4-dicarboxylate?
The canonical SMILES for 2-O-benzyl 4-O-methyl 5-butyl-3-(2-fluorophenyl)-3H-1,2-oxazole-2,4-dicarboxylate is CCCCC1=C(C(=O)OC)C(c2ccccc2F)N(C(=O)OCc2ccccc2)O1.
What is the InChIKey of 2-O-benzyl 4-O-methyl 5-butyl-3-(2-fluorophenyl)-3H-1,2-oxazole-2,4-dicarboxylate?
The InChIKey is HOFMVDLHIITBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO5/c1-3-4-14-19-20(22(26)28-2)21(17-12-8-9-13-18(17)24)25(30-19)23(27)29-15-16-10-6-5-7-11-16/h5-13,21H,3-4,14-15H2,1-2H3.
What are the key properties of 2-O-benzyl 4-O-methyl 5-butyl-3-(2-fluorophenyl)-3H-1,2-oxazole-2,4-dicarboxylate?
2-O-benzyl 4-O-methyl 5-butyl-3-(2-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-(2-fluorophenyl)-3H-1,2-oxazole-2,4-dicarboxylate is sourced from PubChem (CID 132544682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).