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

C16H16BrNO5 — CID 46821582

IUPAC(5-methyl-1,2-oxazol-3-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate
SMILESCOc1ccc(Br)cc1C(=O)CCC(=O)OCc1cc(C)on1
InChIInChI=1S/C16H16BrNO5/c1-10-7-12(18-23-10)9-22-16(20)6-4-14(19)13-8-11(17)3-5-15(13)21-2/h3,5,7-8H,4,6,9H2,1-2H3
InChIKeyGINGWFVOBLPOBU-UHFFFAOYSA-N
MW382.21 g/mol
LogP3.46
Rot. Bonds7

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

(5-methyl-1,2-oxazol-3-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate (PubChem CID 46821582) has the molecular formula C16H16BrNO5 and a molecular weight of 382.21 g/mol. Its IUPAC name is (5-methyl-1,2-oxazol-3-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name(5-methyl-1,2-oxazol-3-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate
PubChem CID46821582
Molecular FormulaC16H16BrNO5
Molecular Weight382.21 g/mol
Exact Mass381.02
IUPAC Name(5-methyl-1,2-oxazol-3-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate
SMILESCOc1ccc(Br)cc1C(=O)CCC(=O)OCc1cc(C)on1
InChIInChI=1S/C16H16BrNO5/c1-10-7-12(18-23-10)9-22-16(20)6-4-14(19)13-8-11(17)3-5-15(13)21-2/h3,5,7-8H,4,6,9H2,1-2H3
InChIKeyGINGWFVOBLPOBU-UHFFFAOYSA-N
XLogP3.46
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5-methyl-1,2-oxazol-3-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate with MolForge

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Related Compounds

(5-methyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 166193298
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate
CID 46610332
methyl 3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]oxymethyl]benzoate
CID 42981596
(5-methyl-1,2-oxazol-3-yl)methyl 3-[(4-bromophenyl)sulfonylamino]propanoate
CID 8953156
1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one
CID 82050030
(2-methoxy-2-oxo-1-phenylethyl) 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate
CID 43023156
2-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]acetic acid
CID 119346511
(5-phenyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate
CID 39968645
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate
CID 46543933
1-(5-bromo-2-methoxyphenyl)-3-cyclopentylpropan-1-one
CID 43339908
1-(5-bromo-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-one
CID 63951721
4-bromo-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]aniline
CID 141045942

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate?
The IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate (CID 46821582) is (5-methyl-1,2-oxazol-3-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate.
What is the SMILES notation for (5-methyl-1,2-oxazol-3-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate?
The canonical SMILES for (5-methyl-1,2-oxazol-3-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate is COc1ccc(Br)cc1C(=O)CCC(=O)OCc1cc(C)on1.
What is the InChIKey of (5-methyl-1,2-oxazol-3-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate?
The InChIKey is GINGWFVOBLPOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO5/c1-10-7-12(18-23-10)9-22-16(20)6-4-14(19)13-8-11(17)3-5-15(13)21-2/h3,5,7-8H,4,6,9H2,1-2H3.
What are the key properties of (5-methyl-1,2-oxazol-3-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate?
(5-methyl-1,2-oxazol-3-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate has a molecular weight of 382.21 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,2-oxazol-3-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 46821582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).