propan-2-yl 2-(5-bromo-2-methoxyphenyl)acetate

C12H15BrO3 — CID 82550039

IUPACpropan-2-yl 2-(5-bromo-2-methoxyphenyl)acetate
SMILESCOc1ccc(Br)cc1CC(=O)OC(C)C
InChIInChI=1S/C12H15BrO3/c1-8(2)16-12(14)7-9-6-10(13)4-5-11(9)15-3/h4-6,8H,7H2,1-3H3
InChIKeyYBAVAIKNPQJZHX-UHFFFAOYSA-N
MW287.15 g/mol
LogP2.95
Rot. Bonds4

About propan-2-yl 2-(5-bromo-2-methoxyphenyl)acetate

propan-2-yl 2-(5-bromo-2-methoxyphenyl)acetate (PubChem CID 82550039) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is propan-2-yl 2-(5-bromo-2-methoxyphenyl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(5-bromo-2-methoxyphenyl)acetate
PubChem CID82550039
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Namepropan-2-yl 2-(5-bromo-2-methoxyphenyl)acetate
SMILESCOc1ccc(Br)cc1CC(=O)OC(C)C
InChIInChI=1S/C12H15BrO3/c1-8(2)16-12(14)7-9-6-10(13)4-5-11(9)15-3/h4-6,8H,7H2,1-3H3
InChIKeyYBAVAIKNPQJZHX-UHFFFAOYSA-N
XLogP2.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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-(5-bromo-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one
CID 54971223
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]propanoic acid
CID 60666746
(2R)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid
CID 119244111
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-methylpropanamide
CID 110788017
3-amino-1-(5-bromo-2-methoxyphenyl)pentan-2-one
CID 116584145
N-(1-aminopropan-2-yl)-2-(5-bromo-2-methoxyphenyl)-N-methylacetamide
CID 119583075
2-(5-bromo-2-methoxyphenyl)-1-pyrrolidin-2-ylethanone
CID 116547520
N-(3-aminobutyl)-2-(5-bromo-2-methoxyphenyl)acetamide
CID 119497012
2-[(5-bromo-2-methoxyphenyl)methylamino]-N-ethylpropanamide
CID 43399003
(2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide
CID 93367470
1-(5-bromo-2-methoxyphenyl)propan-2-amine
CID 43141128
propan-2-yl 2-(3-methoxy-4-methylphenyl)acetate
CID 112723040

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(5-bromo-2-methoxyphenyl)acetate?
The IUPAC name of propan-2-yl 2-(5-bromo-2-methoxyphenyl)acetate (CID 82550039) is propan-2-yl 2-(5-bromo-2-methoxyphenyl)acetate.
What is the SMILES notation for propan-2-yl 2-(5-bromo-2-methoxyphenyl)acetate?
The canonical SMILES for propan-2-yl 2-(5-bromo-2-methoxyphenyl)acetate is COc1ccc(Br)cc1CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(5-bromo-2-methoxyphenyl)acetate?
The InChIKey is YBAVAIKNPQJZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-8(2)16-12(14)7-9-6-10(13)4-5-11(9)15-3/h4-6,8H,7H2,1-3H3.
What are the key properties of propan-2-yl 2-(5-bromo-2-methoxyphenyl)acetate?
propan-2-yl 2-(5-bromo-2-methoxyphenyl)acetate has a molecular weight of 287.15 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(5-bromo-2-methoxyphenyl)acetate is sourced from PubChem (CID 82550039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).