2-bromoethyl 3-(4-methoxyphenyl)propanoate

C12H15BrO3 — CID 10356699

IUPAC2-bromoethyl 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCCBr)cc1
InChIInChI=1S/C12H15BrO3/c1-15-11-5-2-10(3-6-11)4-7-12(14)16-9-8-13/h2-3,5-6H,4,7-9H2,1H3
InChIKeyMJVKOUVPPILJPM-UHFFFAOYSA-N
MW287.15 g/mol
LogP2.57
Rot. Bonds6

About 2-bromoethyl 3-(4-methoxyphenyl)propanoate

2-bromoethyl 3-(4-methoxyphenyl)propanoate (PubChem CID 10356699) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 2-bromoethyl 3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name2-bromoethyl 3-(4-methoxyphenyl)propanoate
PubChem CID10356699
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name2-bromoethyl 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCCBr)cc1
InChIInChI=1S/C12H15BrO3/c1-15-11-5-2-10(3-6-11)4-7-12(14)16-9-8-13/h2-3,5-6H,4,7-9H2,1H3
InChIKeyMJVKOUVPPILJPM-UHFFFAOYSA-N
XLogP2.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxyphenyl)ethyl 3-(4-methoxyphenyl)propanoate
CID 155323267
2-bromoethyl 3-phenylpropanoate
CID 101450584
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
3-(4-methoxyphenyl)propyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 11292180
2-(diethylamino)ethyl 3-(6-methoxynaphthalen-2-yl)propanoate
CID 156854026
formyl 3-(4-methoxyphenyl)propanoate
CID 174628635
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
(4-ethylphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221076
N-(3-bromopropyl)-3-(4-methoxyphenyl)propanamide
CID 43133571
N-(3-bromopropyl)-N-ethyl-3-(4-methoxyphenyl)propanamide
CID 113469211
potassium 3-(4-methoxyphenyl)propanoate
CID 146050841
ethyl 10-(4-methoxyphenyl)decanoate
CID 134946560

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl 3-(4-methoxyphenyl)propanoate?
The IUPAC name of 2-bromoethyl 3-(4-methoxyphenyl)propanoate (CID 10356699) is 2-bromoethyl 3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for 2-bromoethyl 3-(4-methoxyphenyl)propanoate?
The canonical SMILES for 2-bromoethyl 3-(4-methoxyphenyl)propanoate is COc1ccc(CCC(=O)OCCBr)cc1.
What is the InChIKey of 2-bromoethyl 3-(4-methoxyphenyl)propanoate?
The InChIKey is MJVKOUVPPILJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-15-11-5-2-10(3-6-11)4-7-12(14)16-9-8-13/h2-3,5-6H,4,7-9H2,1H3.
What are the key properties of 2-bromoethyl 3-(4-methoxyphenyl)propanoate?
2-bromoethyl 3-(4-methoxyphenyl)propanoate has a molecular weight of 287.15 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl 3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 10356699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).