methyl 4-(2-bromo-5-methoxyphenyl)butanoate

C12H15BrO3 — CID 134844592

IUPACmethyl 4-(2-bromo-5-methoxyphenyl)butanoate
SMILESCOC(=O)CCCc1cc(OC)ccc1Br
InChIInChI=1S/C12H15BrO3/c1-15-10-6-7-11(13)9(8-10)4-3-5-12(14)16-2/h6-8H,3-5H2,1-2H3
InChIKeyAKRIDONSOIEIRO-UHFFFAOYSA-N
MW287.15 g/mol
LogP2.95
Rot. Bonds5

About methyl 4-(2-bromo-5-methoxyphenyl)butanoate

methyl 4-(2-bromo-5-methoxyphenyl)butanoate (PubChem CID 134844592) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is methyl 4-(2-bromo-5-methoxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-bromo-5-methoxyphenyl)butanoate
PubChem CID134844592
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Namemethyl 4-(2-bromo-5-methoxyphenyl)butanoate
SMILESCOC(=O)CCCc1cc(OC)ccc1Br
InChIInChI=1S/C12H15BrO3/c1-15-10-6-7-11(13)9(8-10)4-3-5-12(14)16-2/h6-8H,3-5H2,1-2H3
InChIKeyAKRIDONSOIEIRO-UHFFFAOYSA-N
XLogP2.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-5-methoxyphenyl)octan-4-one
CID 11255432
1-(2-bromo-5-methoxyphenyl)heptan-4-one
CID 65325757
4-(2-bromo-5-methoxyphenyl)-1-cyclopropylbutan-1-one
CID 65325759
ethyl 3-(2-bromo-5-methoxyphenyl)propanoate
CID 15662339
N-[2-(2-bromo-5-methoxyphenyl)ethyl]acetamide
CID 12626088
2-(2-bromo-5-methoxyphenyl)ethanol
CID 10489678
3-(2-bromo-5-methoxyphenyl)-1-phenylpropan-1-one
CID 11392992
methyl 3-[(2-bromo-5-methoxyphenyl)methyl-(2-methoxyethyl)amino]propanoate
CID 115536450
N-[2-(2-bromo-5-methoxyphenyl)ethyl]-2-chloroacetamide
CID 166415743
methyl 4-(2,5-dimethoxy-3-methylphenyl)butanoate
CID 125042081
1-(2-bromo-5-methoxyphenyl)pentan-2-one
CID 65327573
2-(2-bromo-5-methoxyphenyl)ethanamine
CID 46831332

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-bromo-5-methoxyphenyl)butanoate?
The IUPAC name of methyl 4-(2-bromo-5-methoxyphenyl)butanoate (CID 134844592) is methyl 4-(2-bromo-5-methoxyphenyl)butanoate.
What is the SMILES notation for methyl 4-(2-bromo-5-methoxyphenyl)butanoate?
The canonical SMILES for methyl 4-(2-bromo-5-methoxyphenyl)butanoate is COC(=O)CCCc1cc(OC)ccc1Br.
What is the InChIKey of methyl 4-(2-bromo-5-methoxyphenyl)butanoate?
The InChIKey is AKRIDONSOIEIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-15-10-6-7-11(13)9(8-10)4-3-5-12(14)16-2/h6-8H,3-5H2,1-2H3.
What are the key properties of methyl 4-(2-bromo-5-methoxyphenyl)butanoate?
methyl 4-(2-bromo-5-methoxyphenyl)butanoate has a molecular weight of 287.15 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-bromo-5-methoxyphenyl)butanoate is sourced from PubChem (CID 134844592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).