[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methyl 4-tert-butylbenzoate

C23H27NO3 — CID 2732889

IUPAC[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methyl 4-tert-butylbenzoate
SMILESCC1(C)COC(c2ccccc2COC(=O)c2ccc(C(C)(C)C)cc2)=N1
InChIInChI=1S/C23H27NO3/c1-22(2,3)18-12-10-16(11-13-18)21(25)26-14-17-8-6-7-9-19(17)20-24-23(4,5)15-27-20/h6-13H,14-15H2,1-5H3
InChIKeyDUJQMVHISMNNPF-UHFFFAOYSA-N
MW365.47 g/mol
LogP4.90
Rot. Bonds4

About [2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methyl 4-tert-butylbenzoate

[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methyl 4-tert-butylbenzoate (PubChem CID 2732889) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is [2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methyl 4-tert-butylbenzoate.

Molecular Properties

Compound Name[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methyl 4-tert-butylbenzoate
PubChem CID2732889
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methyl 4-tert-butylbenzoate
SMILESCC1(C)COC(c2ccccc2COC(=O)c2ccc(C(C)(C)C)cc2)=N1
InChIInChI=1S/C23H27NO3/c1-22(2,3)18-12-10-16(11-13-18)21(25)26-14-17-8-6-7-9-19(17)20-24-23(4,5)15-27-20/h6-13H,14-15H2,1-5H3
InChIKeyDUJQMVHISMNNPF-UHFFFAOYSA-N
XLogP4.90
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methyl 4-tert-butylbenzoate?
The IUPAC name of [2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methyl 4-tert-butylbenzoate (CID 2732889) is [2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methyl 4-tert-butylbenzoate.
What is the SMILES notation for [2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methyl 4-tert-butylbenzoate?
The canonical SMILES for [2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methyl 4-tert-butylbenzoate is CC1(C)COC(c2ccccc2COC(=O)c2ccc(C(C)(C)C)cc2)=N1.
What is the InChIKey of [2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methyl 4-tert-butylbenzoate?
The InChIKey is DUJQMVHISMNNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-22(2,3)18-12-10-16(11-13-18)21(25)26-14-17-8-6-7-9-19(17)20-24-23(4,5)15-27-20/h6-13H,14-15H2,1-5H3.
What are the key properties of [2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methyl 4-tert-butylbenzoate?
[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methyl 4-tert-butylbenzoate has a molecular weight of 365.47 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methyl 4-tert-butylbenzoate is sourced from PubChem (CID 2732889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).