methyl 2-bromo-3-methyl-4-(3-methylphenoxy)benzoate

C16H15BrO3 — CID 169220245

IUPACmethyl 2-bromo-3-methyl-4-(3-methylphenoxy)benzoate
SMILESCOC(=O)c1ccc(Oc2cccc(C)c2)c(C)c1Br
InChIInChI=1S/C16H15BrO3/c1-10-5-4-6-12(9-10)20-14-8-7-13(16(18)19-3)15(17)11(14)2/h4-9H,1-3H3
InChIKeyRLBYZXSBKABPKN-UHFFFAOYSA-N
MW335.20 g/mol
LogP4.64
Rot. Bonds3

About methyl 2-bromo-3-methyl-4-(3-methylphenoxy)benzoate

methyl 2-bromo-3-methyl-4-(3-methylphenoxy)benzoate (PubChem CID 169220245) has the molecular formula C16H15BrO3 and a molecular weight of 335.20 g/mol. Its IUPAC name is methyl 2-bromo-3-methyl-4-(3-methylphenoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-methyl-4-(3-methylphenoxy)benzoate
PubChem CID169220245
Molecular FormulaC16H15BrO3
Molecular Weight335.20 g/mol
Exact Mass334.02
IUPAC Namemethyl 2-bromo-3-methyl-4-(3-methylphenoxy)benzoate
SMILESCOC(=O)c1ccc(Oc2cccc(C)c2)c(C)c1Br
InChIInChI=1S/C16H15BrO3/c1-10-5-4-6-12(9-10)20-14-8-7-13(16(18)19-3)15(17)11(14)2/h4-9H,1-3H3
InChIKeyRLBYZXSBKABPKN-UHFFFAOYSA-N
XLogP4.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-(3-methylphenoxy)benzoic acid
CID 43364853
5-amino-2-(3-methylphenoxy)benzoic acid
CID 54887826
methyl 2-(2-methoxy-2-oxoethoxy)-3-(3-methylphenoxy)benzoate
CID 71009047
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
3-bromo-4-(3-methylphenoxy)benzoic acid
CID 82801842
4-fluoro-2-(3-methylphenoxy)benzoic acid
CID 22408591
3-methyl-4-(3-methylphenoxy)-2-propylbenzamide
CID 158032751
2-(3-methylphenoxy)benzamide
CID 70968841
ethyl 5-amino-2-(3-methylphenoxy)benzoate
CID 61305399
[2,3-diamino-4-(3-methylphenoxy)phenyl]-phenylmethanone
CID 174506656
2-methoxycarbonyl-4-phenoxybenzoic acid
CID 142601044
2-(3-ethylphenoxy)-4-methylbenzoic acid
CID 63513493

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-methyl-4-(3-methylphenoxy)benzoate?
The IUPAC name of methyl 2-bromo-3-methyl-4-(3-methylphenoxy)benzoate (CID 169220245) is methyl 2-bromo-3-methyl-4-(3-methylphenoxy)benzoate.
What is the SMILES notation for methyl 2-bromo-3-methyl-4-(3-methylphenoxy)benzoate?
The canonical SMILES for methyl 2-bromo-3-methyl-4-(3-methylphenoxy)benzoate is COC(=O)c1ccc(Oc2cccc(C)c2)c(C)c1Br.
What is the InChIKey of methyl 2-bromo-3-methyl-4-(3-methylphenoxy)benzoate?
The InChIKey is RLBYZXSBKABPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO3/c1-10-5-4-6-12(9-10)20-14-8-7-13(16(18)19-3)15(17)11(14)2/h4-9H,1-3H3.
What are the key properties of methyl 2-bromo-3-methyl-4-(3-methylphenoxy)benzoate?
methyl 2-bromo-3-methyl-4-(3-methylphenoxy)benzoate has a molecular weight of 335.20 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-methyl-4-(3-methylphenoxy)benzoate is sourced from PubChem (CID 169220245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).