methyl 2-(4-bromophenyl)-3-methoxypropanoate

C11H13BrO3 — CID 117245340

IUPACmethyl 2-(4-bromophenyl)-3-methoxypropanoate
SMILESCOCC(C(=O)OC)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrO3/c1-14-7-10(11(13)15-2)8-3-5-9(12)6-4-8/h3-6,10H,7H2,1-2H3
InChIKeySJBGEGFZLSDKCQ-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.35
Rot. Bonds4

About methyl 2-(4-bromophenyl)-3-methoxypropanoate

methyl 2-(4-bromophenyl)-3-methoxypropanoate (PubChem CID 117245340) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is methyl 2-(4-bromophenyl)-3-methoxypropanoate.

Molecular Properties

Compound Namemethyl 2-(4-bromophenyl)-3-methoxypropanoate
PubChem CID117245340
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Namemethyl 2-(4-bromophenyl)-3-methoxypropanoate
SMILESCOCC(C(=O)OC)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrO3/c1-14-7-10(11(13)15-2)8-3-5-9(12)6-4-8/h3-6,10H,7H2,1-2H3
InChIKeySJBGEGFZLSDKCQ-UHFFFAOYSA-N
XLogP2.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(4-fluorophenyl)-3-methoxypropanoate
CID 117245338
ethyl 2-(4-bromophenyl)-4-methoxybutanoate
CID 143958624
methyl 3-methoxy-2-(3-methylphenyl)propanoate
CID 117243517
methyl (2S)-2-(4-bromophenyl)-2-[2-methoxyethyl(methyl)amino]acetate
CID 95980534
2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methoxypropanamide
CID 81359920
(1S)-1-(4-bromophenyl)-2-methoxyethanamine
CID 95448248
(1R)-1-(4-bromophenyl)-2-methoxyethanol
CID 14940709
methyl 2-(4-bromophenyl)-3-oxobutanoate
CID 82306028
methyl 3-methoxy-2-(3-methoxyphenyl)propanoate
CID 117243532
methyl 2-(4-bromophenyl)-4-(3-methylphenyl)-4-oxobutanoate
CID 3675113
2-amino-N-[1-(4-bromophenyl)propyl]-3-methoxypropanamide
CID 81083078
ethyl 2-(4-bromophenyl)butanoate
CID 57082745

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromophenyl)-3-methoxypropanoate?
The IUPAC name of methyl 2-(4-bromophenyl)-3-methoxypropanoate (CID 117245340) is methyl 2-(4-bromophenyl)-3-methoxypropanoate.
What is the SMILES notation for methyl 2-(4-bromophenyl)-3-methoxypropanoate?
The canonical SMILES for methyl 2-(4-bromophenyl)-3-methoxypropanoate is COCC(C(=O)OC)c1ccc(Br)cc1.
What is the InChIKey of methyl 2-(4-bromophenyl)-3-methoxypropanoate?
The InChIKey is SJBGEGFZLSDKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-14-7-10(11(13)15-2)8-3-5-9(12)6-4-8/h3-6,10H,7H2,1-2H3.
What are the key properties of methyl 2-(4-bromophenyl)-3-methoxypropanoate?
methyl 2-(4-bromophenyl)-3-methoxypropanoate has a molecular weight of 273.13 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromophenyl)-3-methoxypropanoate is sourced from PubChem (CID 117245340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).