[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-methyl-1,2-oxazole-5-carboxylate

C16H17NO4 — CID 71853505

IUPAC[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-methyl-1,2-oxazole-5-carboxylate
SMILESCc1ccc(C(=O)C(C)OC(=O)c2oncc2C)cc1C
InChIInChI=1S/C16H17NO4/c1-9-5-6-13(7-10(9)2)14(18)12(4)20-16(19)15-11(3)8-17-21-15/h5-8,12H,1-4H3
InChIKeyJPACYIPEAPYVKO-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.03
Rot. Bonds4

About [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-methyl-1,2-oxazole-5-carboxylate

[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-methyl-1,2-oxazole-5-carboxylate (PubChem CID 71853505) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-methyl-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-methyl-1,2-oxazole-5-carboxylate
PubChem CID71853505
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-methyl-1,2-oxazole-5-carboxylate
SMILESCc1ccc(C(=O)C(C)OC(=O)c2oncc2C)cc1C
InChIInChI=1S/C16H17NO4/c1-9-5-6-13(7-10(9)2)14(18)12(4)20-16(19)15-11(3)8-17-21-15/h5-8,12H,1-4H3
InChIKeyJPACYIPEAPYVKO-UHFFFAOYSA-N
XLogP3.03
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549665
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1H-indazole-6-carboxylate
CID 33058114
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841743
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 7702469
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7891842
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 957246
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 7811440
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 29459891
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7764866
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7703006
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8744266
2-(3,4-dimethylphenoxy)-1-(3,4-dimethylphenyl)propan-1-one
CID 43412320

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-methyl-1,2-oxazole-5-carboxylate?
The IUPAC name of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-methyl-1,2-oxazole-5-carboxylate (CID 71853505) is [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-methyl-1,2-oxazole-5-carboxylate.
What is the SMILES notation for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-methyl-1,2-oxazole-5-carboxylate?
The canonical SMILES for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-methyl-1,2-oxazole-5-carboxylate is Cc1ccc(C(=O)C(C)OC(=O)c2oncc2C)cc1C.
What is the InChIKey of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-methyl-1,2-oxazole-5-carboxylate?
The InChIKey is JPACYIPEAPYVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-9-5-6-13(7-10(9)2)14(18)12(4)20-16(19)15-11(3)8-17-21-15/h5-8,12H,1-4H3.
What are the key properties of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-methyl-1,2-oxazole-5-carboxylate?
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-methyl-1,2-oxazole-5-carboxylate has a molecular weight of 287.31 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-methyl-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 71853505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).