tert-butyl 2-(3-bromo-2,4-dimethoxyphenyl)propanoate

C15H21BrO4 — CID 103523778

IUPACtert-butyl 2-(3-bromo-2,4-dimethoxyphenyl)propanoate
SMILESCOc1ccc(C(C)C(=O)OC(C)(C)C)c(OC)c1Br
InChIInChI=1S/C15H21BrO4/c1-9(14(17)20-15(2,3)4)10-7-8-11(18-5)12(16)13(10)19-6/h7-9H,1-6H3
InChIKeySYDACOLSNILFHW-UHFFFAOYSA-N
MW345.23 g/mol
LogP3.91
Rot. Bonds4

About tert-butyl 2-(3-bromo-2,4-dimethoxyphenyl)propanoate

tert-butyl 2-(3-bromo-2,4-dimethoxyphenyl)propanoate (PubChem CID 103523778) has the molecular formula C15H21BrO4 and a molecular weight of 345.23 g/mol. Its IUPAC name is tert-butyl 2-(3-bromo-2,4-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(3-bromo-2,4-dimethoxyphenyl)propanoate
PubChem CID103523778
Molecular FormulaC15H21BrO4
Molecular Weight345.23 g/mol
Exact Mass344.06
IUPAC Nametert-butyl 2-(3-bromo-2,4-dimethoxyphenyl)propanoate
SMILESCOc1ccc(C(C)C(=O)OC(C)(C)C)c(OC)c1Br
InChIInChI=1S/C15H21BrO4/c1-9(14(17)20-15(2,3)4)10-7-8-11(18-5)12(16)13(10)19-6/h7-9H,1-6H3
InChIKeySYDACOLSNILFHW-UHFFFAOYSA-N
XLogP3.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromo-2,4-dimethoxyphenyl)propanoic acid
CID 84814609
ethyl 2-(3-bromo-2,4-dimethoxyphenyl)butanoate
CID 103523779
2-amino-2-(3-bromo-2,4-dimethoxyphenyl)ethanol
CID 84714339
1-(3-bromo-2,4-dimethoxyphenyl)-2-methylsulfanylethanamine
CID 103523339
2-amino-1-(3-bromo-2,4-dimethoxyphenyl)propan-1-one
CID 84814233
tert-butyl 2-(4-bromo-3-chloro-2-fluorophenyl)propanoate
CID 106763332
(4S)-4-(3-bromo-2,4-dimethoxyphenyl)-4-hydroxybutanoic acid
CID 114207364
1-(3-bromo-2,4-dimethoxyphenyl)-2-N,2-N,2-trimethylbutane-1,2-diamine
CID 103523429
1-(3-bromo-2,4-dimethoxyphenyl)-1-N,2-N,2-N,2-tetramethylpropane-1,2-diamine
CID 103523425
tert-butyl 4-(1-bromoethyl)-3-methoxybenzoate
CID 70352105
2-(2-bromo-3,6-dimethoxyphenyl)propan-2-ol
CID 117439684
tert-butyl 3-hydroxy-3-(4-methoxy-3-methylphenyl)-2-methylpropanoate
CID 66338003

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-bromo-2,4-dimethoxyphenyl)propanoate?
The IUPAC name of tert-butyl 2-(3-bromo-2,4-dimethoxyphenyl)propanoate (CID 103523778) is tert-butyl 2-(3-bromo-2,4-dimethoxyphenyl)propanoate.
What is the SMILES notation for tert-butyl 2-(3-bromo-2,4-dimethoxyphenyl)propanoate?
The canonical SMILES for tert-butyl 2-(3-bromo-2,4-dimethoxyphenyl)propanoate is COc1ccc(C(C)C(=O)OC(C)(C)C)c(OC)c1Br.
What is the InChIKey of tert-butyl 2-(3-bromo-2,4-dimethoxyphenyl)propanoate?
The InChIKey is SYDACOLSNILFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO4/c1-9(14(17)20-15(2,3)4)10-7-8-11(18-5)12(16)13(10)19-6/h7-9H,1-6H3.
What are the key properties of tert-butyl 2-(3-bromo-2,4-dimethoxyphenyl)propanoate?
tert-butyl 2-(3-bromo-2,4-dimethoxyphenyl)propanoate has a molecular weight of 345.23 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-bromo-2,4-dimethoxyphenyl)propanoate is sourced from PubChem (CID 103523778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).