methyl 2-[3-(4-bromo-3-methylphenyl)-1,2-oxazol-5-yl]-3-methylhexanoate

C18H22BrNO3 — CID 170349995

IUPACmethyl 2-[3-(4-bromo-3-methylphenyl)-1,2-oxazol-5-yl]-3-methylhexanoate
SMILESCCCC(C)C(C(=O)OC)c1cc(-c2ccc(Br)c(C)c2)no1
InChIInChI=1S/C18H22BrNO3/c1-5-6-11(2)17(18(21)22-4)16-10-15(20-23-16)13-7-8-14(19)12(3)9-13/h7-11,17H,5-6H2,1-4H3
InChIKeyHRVHTFMKZFESAC-UHFFFAOYSA-N
MW380.28 g/mol
LogP5.11
Rot. Bonds6

About methyl 2-[3-(4-bromo-3-methylphenyl)-1,2-oxazol-5-yl]-3-methylhexanoate

methyl 2-[3-(4-bromo-3-methylphenyl)-1,2-oxazol-5-yl]-3-methylhexanoate (PubChem CID 170349995) has the molecular formula C18H22BrNO3 and a molecular weight of 380.28 g/mol. Its IUPAC name is methyl 2-[3-(4-bromo-3-methylphenyl)-1,2-oxazol-5-yl]-3-methylhexanoate.

Molecular Properties

Compound Namemethyl 2-[3-(4-bromo-3-methylphenyl)-1,2-oxazol-5-yl]-3-methylhexanoate
PubChem CID170349995
Molecular FormulaC18H22BrNO3
Molecular Weight380.28 g/mol
Exact Mass379.08
IUPAC Namemethyl 2-[3-(4-bromo-3-methylphenyl)-1,2-oxazol-5-yl]-3-methylhexanoate
SMILESCCCC(C)C(C(=O)OC)c1cc(-c2ccc(Br)c(C)c2)no1
InChIInChI=1S/C18H22BrNO3/c1-5-6-11(2)17(18(21)22-4)16-10-15(20-23-16)13-7-8-14(19)12(3)9-13/h7-11,17H,5-6H2,1-4H3
InChIKeyHRVHTFMKZFESAC-UHFFFAOYSA-N
XLogP5.11
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.28
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3-(2-methoxypyrimidin-5-yl)-1,2-oxazol-5-yl]-3-methylpentanoate
CID 174175156
ethyl 3-(4-amino-3-methylphenyl)-1,2-oxazole-5-carboxylate
CID 67353967
1-[3-(4-fluoro-3-methylphenyl)-1,2-oxazol-5-yl]butan-1-amine
CID 106224128
methyl 2-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
CID 170350155
methyl 2-[(4-bromo-3-methylbenzoyl)amino]pentanoate
CID 20624229
ethyl 2-(4-bromo-3-methylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
CID 103199129
ethyl 2-[3-[4-[6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]-1,2-oxazol-5-yl]-3-methylbutanoate
CID 169001643
1-[3-(3-bromophenyl)-1,2-oxazol-5-yl]butan-1-amine
CID 114160504
methyl (2S)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoate
CID 66472399
4-(4-bromo-3-methylphenyl)-5-methylhexan-3-one
CID 83936295
1-(4-bromo-3-methylphenyl)-2-propylpentan-1-one
CID 146010752
1-[5-(4-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 102660664

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-bromo-3-methylphenyl)-1,2-oxazol-5-yl]-3-methylhexanoate?
The IUPAC name of methyl 2-[3-(4-bromo-3-methylphenyl)-1,2-oxazol-5-yl]-3-methylhexanoate (CID 170349995) is methyl 2-[3-(4-bromo-3-methylphenyl)-1,2-oxazol-5-yl]-3-methylhexanoate.
What is the SMILES notation for methyl 2-[3-(4-bromo-3-methylphenyl)-1,2-oxazol-5-yl]-3-methylhexanoate?
The canonical SMILES for methyl 2-[3-(4-bromo-3-methylphenyl)-1,2-oxazol-5-yl]-3-methylhexanoate is CCCC(C)C(C(=O)OC)c1cc(-c2ccc(Br)c(C)c2)no1.
What is the InChIKey of methyl 2-[3-(4-bromo-3-methylphenyl)-1,2-oxazol-5-yl]-3-methylhexanoate?
The InChIKey is HRVHTFMKZFESAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO3/c1-5-6-11(2)17(18(21)22-4)16-10-15(20-23-16)13-7-8-14(19)12(3)9-13/h7-11,17H,5-6H2,1-4H3.
What are the key properties of methyl 2-[3-(4-bromo-3-methylphenyl)-1,2-oxazol-5-yl]-3-methylhexanoate?
methyl 2-[3-(4-bromo-3-methylphenyl)-1,2-oxazol-5-yl]-3-methylhexanoate has a molecular weight of 380.28 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-bromo-3-methylphenyl)-1,2-oxazol-5-yl]-3-methylhexanoate is sourced from PubChem (CID 170349995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).