[3-(4-butan-2-ylphenyl)-4-quinolin-2-yl-1,2-oxazol-5-yl] tert-butyl carbonate

C27H28N2O4 — CID 54205258

IUPAC[3-(4-butan-2-ylphenyl)-4-quinolin-2-yl-1,2-oxazol-5-yl] tert-butyl carbonate
SMILESCCC(C)c1ccc(-c2noc(OC(=O)OC(C)(C)C)c2-c2ccc3ccccc3n2)cc1
InChIInChI=1S/C27H28N2O4/c1-6-17(2)18-11-13-20(14-12-18)24-23(22-16-15-19-9-7-8-10-21(19)28-22)25(33-29-24)31-26(30)32-27(3,4)5/h7-17H,6H2,1-5H3
InChIKeyKINCLBUEMYHEAZ-UHFFFAOYSA-N
MW444.53 g/mol
LogP7.38
Rot. Bonds5

About [3-(4-butan-2-ylphenyl)-4-quinolin-2-yl-1,2-oxazol-5-yl] tert-butyl carbonate

[3-(4-butan-2-ylphenyl)-4-quinolin-2-yl-1,2-oxazol-5-yl] tert-butyl carbonate (PubChem CID 54205258) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is [3-(4-butan-2-ylphenyl)-4-quinolin-2-yl-1,2-oxazol-5-yl] tert-butyl carbonate.

Molecular Properties

Compound Name[3-(4-butan-2-ylphenyl)-4-quinolin-2-yl-1,2-oxazol-5-yl] tert-butyl carbonate
PubChem CID54205258
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name[3-(4-butan-2-ylphenyl)-4-quinolin-2-yl-1,2-oxazol-5-yl] tert-butyl carbonate
SMILESCCC(C)c1ccc(-c2noc(OC(=O)OC(C)(C)C)c2-c2ccc3ccccc3n2)cc1
InChIInChI=1S/C27H28N2O4/c1-6-17(2)18-11-13-20(14-12-18)24-23(22-16-15-19-9-7-8-10-21(19)28-22)25(33-29-24)31-26(30)32-27(3,4)5/h7-17H,6H2,1-5H3
InChIKeyKINCLBUEMYHEAZ-UHFFFAOYSA-N
XLogP7.38
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(4-butan-2-ylphenyl)-4-quinolin-2-yl-1,2-oxazol-5-yl] tert-butyl carbonate?
The IUPAC name of [3-(4-butan-2-ylphenyl)-4-quinolin-2-yl-1,2-oxazol-5-yl] tert-butyl carbonate (CID 54205258) is [3-(4-butan-2-ylphenyl)-4-quinolin-2-yl-1,2-oxazol-5-yl] tert-butyl carbonate.
What is the SMILES notation for [3-(4-butan-2-ylphenyl)-4-quinolin-2-yl-1,2-oxazol-5-yl] tert-butyl carbonate?
The canonical SMILES for [3-(4-butan-2-ylphenyl)-4-quinolin-2-yl-1,2-oxazol-5-yl] tert-butyl carbonate is CCC(C)c1ccc(-c2noc(OC(=O)OC(C)(C)C)c2-c2ccc3ccccc3n2)cc1.
What is the InChIKey of [3-(4-butan-2-ylphenyl)-4-quinolin-2-yl-1,2-oxazol-5-yl] tert-butyl carbonate?
The InChIKey is KINCLBUEMYHEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-6-17(2)18-11-13-20(14-12-18)24-23(22-16-15-19-9-7-8-10-21(19)28-22)25(33-29-24)31-26(30)32-27(3,4)5/h7-17H,6H2,1-5H3.
What are the key properties of [3-(4-butan-2-ylphenyl)-4-quinolin-2-yl-1,2-oxazol-5-yl] tert-butyl carbonate?
[3-(4-butan-2-ylphenyl)-4-quinolin-2-yl-1,2-oxazol-5-yl] tert-butyl carbonate has a molecular weight of 444.53 g/mol, XLogP of 7.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-butan-2-ylphenyl)-4-quinolin-2-yl-1,2-oxazol-5-yl] tert-butyl carbonate is sourced from PubChem (CID 54205258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).