(5-bromo-2-methoxyphenyl) propanoate

C10H11BrO3 — CID 174969176

IUPAC(5-bromo-2-methoxyphenyl) propanoate
SMILESCCC(=O)Oc1cc(Br)ccc1OC
InChIInChI=1S/C10H11BrO3/c1-3-10(12)14-9-6-7(11)4-5-8(9)13-2/h4-6H,3H2,1-2H3
InChIKeyZDVNYDFPWMGOKC-UHFFFAOYSA-N
MW259.10 g/mol
LogP2.77
Rot. Bonds3

About (5-bromo-2-methoxyphenyl) propanoate

(5-bromo-2-methoxyphenyl) propanoate (PubChem CID 174969176) has the molecular formula C10H11BrO3 and a molecular weight of 259.10 g/mol. Its IUPAC name is (5-bromo-2-methoxyphenyl) propanoate.

Molecular Properties

Compound Name(5-bromo-2-methoxyphenyl) propanoate
PubChem CID174969176
Molecular FormulaC10H11BrO3
Molecular Weight259.10 g/mol
Exact Mass257.99
IUPAC Name(5-bromo-2-methoxyphenyl) propanoate
SMILESCCC(=O)Oc1cc(Br)ccc1OC
InChIInChI=1S/C10H11BrO3/c1-3-10(12)14-9-6-7(11)4-5-8(9)13-2/h4-6H,3H2,1-2H3
InChIKeyZDVNYDFPWMGOKC-UHFFFAOYSA-N
XLogP2.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(5-bromo-2-methoxyphenoxy)acetate
CID 178201298
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[4-bromo-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
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1-(5-bromo-2-methoxyphenyl)-2-ethylbutan-1-one
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4-bromo-1-methoxy-2-(2-methoxyethoxy)benzene
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(4-ethyl-2-propanoyloxyphenyl) propanoate
CID 90024003
ethyl (3R)-3-amino-3-(4-bromo-2-methoxyphenyl)propanoate;hydrochloride
CID 171204821
ethyl (2S)-2-(5-bromo-2-methoxyphenyl)-3-hydroxypropanoate
CID 102076818
propan-2-yl 2-(5-bromo-2-methoxyphenyl)acetate
CID 82550039
1-O-(4-bromo-2-methoxyphenyl) 5-O-(2-fluorophenyl) pentanedioate
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1-(4-bromo-2-methoxyphenyl)-2-propan-2-ylpentane-1,3-dione
CID 153296169

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methoxyphenyl) propanoate?
The IUPAC name of (5-bromo-2-methoxyphenyl) propanoate (CID 174969176) is (5-bromo-2-methoxyphenyl) propanoate.
What is the SMILES notation for (5-bromo-2-methoxyphenyl) propanoate?
The canonical SMILES for (5-bromo-2-methoxyphenyl) propanoate is CCC(=O)Oc1cc(Br)ccc1OC.
What is the InChIKey of (5-bromo-2-methoxyphenyl) propanoate?
The InChIKey is ZDVNYDFPWMGOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3/c1-3-10(12)14-9-6-7(11)4-5-8(9)13-2/h4-6H,3H2,1-2H3.
What are the key properties of (5-bromo-2-methoxyphenyl) propanoate?
(5-bromo-2-methoxyphenyl) propanoate has a molecular weight of 259.10 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methoxyphenyl) propanoate is sourced from PubChem (CID 174969176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).