(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-(4-acetyloxyphenyl)benzoate

C26H21NO5 — CID 16588848

IUPAC(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-(4-acetyloxyphenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)OCc3nc(-c4ccccc4)oc3C)cc2)cc1
InChIInChI=1S/C26H21NO5/c1-17-24(27-25(31-17)21-6-4-3-5-7-21)16-30-26(29)22-10-8-19(9-11-22)20-12-14-23(15-13-20)32-18(2)28/h3-15H,16H2,1-2H3
InChIKeyCTDCWMYEUORSPP-UHFFFAOYSA-N
MW427.46 g/mol
LogP5.60
Rot. Bonds6

About (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-(4-acetyloxyphenyl)benzoate

(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-(4-acetyloxyphenyl)benzoate (PubChem CID 16588848) has the molecular formula C26H21NO5 and a molecular weight of 427.46 g/mol. Its IUPAC name is (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-(4-acetyloxyphenyl)benzoate.

Molecular Properties

Compound Name(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-(4-acetyloxyphenyl)benzoate
PubChem CID16588848
Molecular FormulaC26H21NO5
Molecular Weight427.46 g/mol
Exact Mass427.14
IUPAC Name(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-(4-acetyloxyphenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)OCc3nc(-c4ccccc4)oc3C)cc2)cc1
InChIInChI=1S/C26H21NO5/c1-17-24(27-25(31-17)21-6-4-3-5-7-21)16-30-26(29)22-10-8-19(9-11-22)20-12-14-23(15-13-20)32-18(2)28/h3-15H,16H2,1-2H3
InChIKeyCTDCWMYEUORSPP-UHFFFAOYSA-N
XLogP5.60
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.46
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-(4-hydroxyphenyl)benzoate
CID 16588456
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-fluorobenzoate
CID 16588676
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3,4-dichlorobenzoate
CID 16588714
[4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]phenyl] acetate
CID 69217279
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-(4-acetylphenoxy)acetate
CID 16589131
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-methylbenzoate
CID 16588766
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-[2-(methanesulfonamido)ethyl]benzoate
CID 18275248
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16588856
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 16588852
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-(methoxymethyl)benzoate
CID 18145195
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl naphthalene-1-carboxylate
CID 16588864
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-fluorobenzoate
CID 16588712

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-(4-acetyloxyphenyl)benzoate?
The IUPAC name of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-(4-acetyloxyphenyl)benzoate (CID 16588848) is (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-(4-acetyloxyphenyl)benzoate.
What is the SMILES notation for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-(4-acetyloxyphenyl)benzoate?
The canonical SMILES for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-(4-acetyloxyphenyl)benzoate is CC(=O)Oc1ccc(-c2ccc(C(=O)OCc3nc(-c4ccccc4)oc3C)cc2)cc1.
What is the InChIKey of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-(4-acetyloxyphenyl)benzoate?
The InChIKey is CTDCWMYEUORSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO5/c1-17-24(27-25(31-17)21-6-4-3-5-7-21)16-30-26(29)22-10-8-19(9-11-22)20-12-14-23(15-13-20)32-18(2)28/h3-15H,16H2,1-2H3.
What are the key properties of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-(4-acetyloxyphenyl)benzoate?
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-(4-acetyloxyphenyl)benzoate has a molecular weight of 427.46 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-(4-acetyloxyphenyl)benzoate is sourced from PubChem (CID 16588848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).