methyl 4-acetylbenzoate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate

C22H21NO6 — CID 159441639

IUPACmethyl 4-acetylbenzoate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(C)no2)cc1.COC(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C12H11NO3.C10H10O3/c1-8-7-11(16-13-8)9-3-5-10(6-4-9)12(14)15-2;1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-7H,1-2H3;3-6H,1-2H3
InChIKeyLSGBGPWASKYXPB-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.11
Rot. Bonds4

About methyl 4-acetylbenzoate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate

methyl 4-acetylbenzoate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate (PubChem CID 159441639) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is methyl 4-acetylbenzoate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-acetylbenzoate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate
PubChem CID159441639
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Namemethyl 4-acetylbenzoate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(C)no2)cc1.COC(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C12H11NO3.C10H10O3/c1-8-7-11(16-13-8)9-3-5-10(6-4-9)12(14)15-2;1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-7H,1-2H3;3-6H,1-2H3
InChIKeyLSGBGPWASKYXPB-UHFFFAOYSA-N
XLogP4.11
TPSA95.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl formate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate
CID 174762997
methyl 5-(4-ethoxycarbonylphenyl)-1,2-oxazole-3-carboxylate
CID 86222844
methyl 4-[4-[4-(4-acetylphenyl)benzoyl]oxycarbonylphenyl]benzoate
CID 171057424
methyl 4-[[2-[5-(4-methylphenyl)-1,2-oxazol-3-yl]acetyl]amino]benzoate
CID 16878495
methyl 4-(1,2-oxazol-5-yl)benzoate
CID 44541917
methyl 4-[3-[1-(1,3-dioxolan-2-yl)ethyl]-1,2-oxazol-5-yl]benzoate
CID 101175737
methyl 4-(5-methylfuran-2-yl)benzoate
CID 5219873
methyl 4-(3-methyl-1,2-thiazol-5-yl)benzoate
CID 75175939
(4-methoxycarbonylphenyl)methyl 5-(4-acetylphenyl)furan-2-carboxylate
CID 7728035
methyl 4-methylbenzoate
CID 7455
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-methylbenzoate
CID 91113291

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetylbenzoate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate?
The IUPAC name of methyl 4-acetylbenzoate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate (CID 159441639) is methyl 4-acetylbenzoate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate.
What is the SMILES notation for methyl 4-acetylbenzoate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate?
The canonical SMILES for methyl 4-acetylbenzoate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate is COC(=O)c1ccc(-c2cc(C)no2)cc1.COC(=O)c1ccc(C(C)=O)cc1.
What is the InChIKey of methyl 4-acetylbenzoate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate?
The InChIKey is LSGBGPWASKYXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3.C10H10O3/c1-8-7-11(16-13-8)9-3-5-10(6-4-9)12(14)15-2;1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-7H,1-2H3;3-6H,1-2H3.
What are the key properties of methyl 4-acetylbenzoate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate?
methyl 4-acetylbenzoate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate has a molecular weight of 395.41 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetylbenzoate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate is sourced from PubChem (CID 159441639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).