(5-methyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate

C17H19NO4 — CID 166193298

IUPAC(5-methyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate
SMILESCc1cc(COC(=O)CCC(=O)c2ccc(C)c(C)c2)no1
InChIInChI=1S/C17H19NO4/c1-11-4-5-14(8-12(11)2)16(19)6-7-17(20)21-10-15-9-13(3)22-18-15/h4-5,8-9H,6-7,10H2,1-3H3
InChIKeyBOGSIPSQBDODFY-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.31
Rot. Bonds6

About (5-methyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate

(5-methyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate (PubChem CID 166193298) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (5-methyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name(5-methyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate
PubChem CID166193298
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(5-methyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate
SMILESCc1cc(COC(=O)CCC(=O)c2ccc(C)c(C)c2)no1
InChIInChI=1S/C17H19NO4/c1-11-4-5-14(8-12(11)2)16(19)6-7-17(20)21-10-15-9-13(3)22-18-15/h4-5,8-9H,6-7,10H2,1-3H3
InChIKeyBOGSIPSQBDODFY-UHFFFAOYSA-N
XLogP3.31
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-methyl-1,2-oxazol-3-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate
CID 46821582
propyl 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 54943270
(5-methyl-1,2-oxazol-3-yl)methyl 3-fluoro-4-methylbenzoate
CID 52515134
(5-phenyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate
CID 39968645
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 55406481
(5-methyl-1,2-oxazol-3-yl)methyl 3-[(4-bromophenyl)sulfonylamino]propanoate
CID 8953156
[(2R)-1-amino-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128552
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128602
methyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 9128687
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 31057130
(5-methyl-1,2-oxazol-3-yl)methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8679063
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 8648962

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate (CID 166193298) is (5-methyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate.
What is the SMILES notation for (5-methyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The canonical SMILES for (5-methyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate is Cc1cc(COC(=O)CCC(=O)c2ccc(C)c(C)c2)no1.
What is the InChIKey of (5-methyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The InChIKey is BOGSIPSQBDODFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-11-4-5-14(8-12(11)2)16(19)6-7-17(20)21-10-15-9-13(3)22-18-15/h4-5,8-9H,6-7,10H2,1-3H3.
What are the key properties of (5-methyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate?
(5-methyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate has a molecular weight of 301.34 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate is sourced from PubChem (CID 166193298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).