methyl 3-bromo-4-[(3,4-dimethylphenoxy)methyl]benzoate

C17H17BrO3 — CID 957502

IUPACmethyl 3-bromo-4-[(3,4-dimethylphenoxy)methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(C)c(C)c2)c(Br)c1
InChIInChI=1S/C17H17BrO3/c1-11-4-7-15(8-12(11)2)21-10-14-6-5-13(9-16(14)18)17(19)20-3/h4-9H,10H2,1-3H3
InChIKeyZBSMYBKGAGDNAS-UHFFFAOYSA-N
MW349.22 g/mol
LogP4.43
Rot. Bonds4

About methyl 3-bromo-4-[(3,4-dimethylphenoxy)methyl]benzoate

methyl 3-bromo-4-[(3,4-dimethylphenoxy)methyl]benzoate (PubChem CID 957502) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is methyl 3-bromo-4-[(3,4-dimethylphenoxy)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(3,4-dimethylphenoxy)methyl]benzoate
PubChem CID957502
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Namemethyl 3-bromo-4-[(3,4-dimethylphenoxy)methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(C)c(C)c2)c(Br)c1
InChIInChI=1S/C17H17BrO3/c1-11-4-7-15(8-12(11)2)21-10-14-6-5-13(9-16(14)18)17(19)20-3/h4-9H,10H2,1-3H3
InChIKeyZBSMYBKGAGDNAS-UHFFFAOYSA-N
XLogP4.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromo-4-(phenoxymethyl)benzoate
CID 957497
methyl 3-bromo-4-[(2,6-difluorophenoxy)methyl]benzoate
CID 102765577
methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 102765427
1-[3-bromo-4-[(3,4-dimethylphenoxy)methyl]phenyl]-N-methylmethanamine
CID 102773000
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 3-bromo-4-[(2,4-dichlorophenoxy)methyl]benzoate
CID 102765334
methyl 4-[(4-amino-3-methylphenoxy)methyl]benzoate
CID 28942601
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[(2,6-dimethylanilino)methyl]benzoate
CID 102766636
methyl 3-bromo-4-(1-methoxypropan-2-yloxymethyl)benzoate
CID 102765540
methyl 4-[(5-bromo-2-methoxyphenyl)methoxy]benzoate
CID 9019523
ethyl 3-bromo-4-(methoxymethyl)benzoate
CID 81430155

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(3,4-dimethylphenoxy)methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[(3,4-dimethylphenoxy)methyl]benzoate (CID 957502) is methyl 3-bromo-4-[(3,4-dimethylphenoxy)methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(3,4-dimethylphenoxy)methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(3,4-dimethylphenoxy)methyl]benzoate is COC(=O)c1ccc(COc2ccc(C)c(C)c2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[(3,4-dimethylphenoxy)methyl]benzoate?
The InChIKey is ZBSMYBKGAGDNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-11-4-7-15(8-12(11)2)21-10-14-6-5-13(9-16(14)18)17(19)20-3/h4-9H,10H2,1-3H3.
What are the key properties of methyl 3-bromo-4-[(3,4-dimethylphenoxy)methyl]benzoate?
methyl 3-bromo-4-[(3,4-dimethylphenoxy)methyl]benzoate has a molecular weight of 349.22 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[(3,4-dimethylphenoxy)methyl]benzoate is sourced from PubChem (CID 957502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).