methyl 3-bromo-4-(3-oxobutan-2-yloxy)benzoate

C12H13BrO4 — CID 139560138

IUPACmethyl 3-bromo-4-(3-oxobutan-2-yloxy)benzoate
SMILESCOC(=O)c1ccc(OC(C)C(C)=O)c(Br)c1
InChIInChI=1S/C12H13BrO4/c1-7(14)8(2)17-11-5-4-9(6-10(11)13)12(15)16-3/h4-6,8H,1-3H3
InChIKeyCWYYDBRZEGJICL-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.59
Rot. Bonds4

About methyl 3-bromo-4-(3-oxobutan-2-yloxy)benzoate

methyl 3-bromo-4-(3-oxobutan-2-yloxy)benzoate (PubChem CID 139560138) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is methyl 3-bromo-4-(3-oxobutan-2-yloxy)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-(3-oxobutan-2-yloxy)benzoate
PubChem CID139560138
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Namemethyl 3-bromo-4-(3-oxobutan-2-yloxy)benzoate
SMILESCOC(=O)c1ccc(OC(C)C(C)=O)c(Br)c1
InChIInChI=1S/C12H13BrO4/c1-7(14)8(2)17-11-5-4-9(6-10(11)13)12(15)16-3/h4-6,8H,1-3H3
InChIKeyCWYYDBRZEGJICL-UHFFFAOYSA-N
XLogP2.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-bromo-4-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate
CID 25467110
methyl 3-aminoperoxy-4-[(2R)-3-oxobutan-2-yl]oxybenzoate
CID 58376242
methyl 3-bromo-4-[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate
CID 24652239
3-(2-bromo-4-chlorophenoxy)butan-2-one
CID 60626588
methyl 3-bromo-4-propan-2-yloxybenzoate;methyl 3-cyano-4-propan-2-yloxybenzoate
CID 159350911
methyl 3-bromo-4-(4-fluorobenzoyl)oxybenzoate
CID 4953522
methyl 3-bromo-4-cyclobutyloxybenzoate
CID 18782514
methyl 3-bromo-4-(4-chlorophenoxy)benzoate
CID 66666627
3-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 61317730
ethane;methyl 3-bromo-4-hydroxybenzoate
CID 143655068
3-bromo-4-methoxycarbonyloxybenzoic acid
CID 86026179
methyl 3-methyl-4-propan-2-yloxybenzoate
CID 58439062

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-(3-oxobutan-2-yloxy)benzoate?
The IUPAC name of methyl 3-bromo-4-(3-oxobutan-2-yloxy)benzoate (CID 139560138) is methyl 3-bromo-4-(3-oxobutan-2-yloxy)benzoate.
What is the SMILES notation for methyl 3-bromo-4-(3-oxobutan-2-yloxy)benzoate?
The canonical SMILES for methyl 3-bromo-4-(3-oxobutan-2-yloxy)benzoate is COC(=O)c1ccc(OC(C)C(C)=O)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-(3-oxobutan-2-yloxy)benzoate?
The InChIKey is CWYYDBRZEGJICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-7(14)8(2)17-11-5-4-9(6-10(11)13)12(15)16-3/h4-6,8H,1-3H3.
What are the key properties of methyl 3-bromo-4-(3-oxobutan-2-yloxy)benzoate?
methyl 3-bromo-4-(3-oxobutan-2-yloxy)benzoate has a molecular weight of 301.14 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-(3-oxobutan-2-yloxy)benzoate is sourced from PubChem (CID 139560138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).