methyl 3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]oxymethyl]benzoate

C20H19BrO6 — CID 42981596

IUPACmethyl 3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COC(=O)CCC(=O)c2cc(Br)ccc2OC)c1
InChIInChI=1S/C20H19BrO6/c1-25-18-8-6-15(21)11-16(18)17(22)7-9-19(23)27-12-13-4-3-5-14(10-13)20(24)26-2/h3-6,8,10-11H,7,9,12H2,1-2H3
InChIKeyMJWDMDGQKSXFRH-UHFFFAOYSA-N
MW435.27 g/mol
LogP3.95
Rot. Bonds8

About methyl 3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]oxymethyl]benzoate

methyl 3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]oxymethyl]benzoate (PubChem CID 42981596) has the molecular formula C20H19BrO6 and a molecular weight of 435.27 g/mol. Its IUPAC name is methyl 3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]oxymethyl]benzoate
PubChem CID42981596
Molecular FormulaC20H19BrO6
Molecular Weight435.27 g/mol
Exact Mass434.04
IUPAC Namemethyl 3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COC(=O)CCC(=O)c2cc(Br)ccc2OC)c1
InChIInChI=1S/C20H19BrO6/c1-25-18-8-6-15(21)11-16(18)17(22)7-9-19(23)27-12-13-4-3-5-14(10-13)20(24)26-2/h3-6,8,10-11H,7,9,12H2,1-2H3
InChIKeyMJWDMDGQKSXFRH-UHFFFAOYSA-N
XLogP3.95
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]oxymethyl]benzoate with MolForge

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Related Compounds

methyl 3-(3-phenylpropanoyloxymethyl)benzoate
CID 78759984
(5-methyl-1,2-oxazol-3-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate
CID 46821582
(2-methoxy-2-oxo-1-phenylethyl) 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate
CID 43023156
1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one
CID 82050030
bis[(3-bromophenyl)methyl] pentanedioate
CID 91708477
methyl 3-[(4-methylbenzoyl)oxymethyl]benzoate
CID 78759931
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9065160
methyl 3-[[2-(4-fluorophenyl)acetyl]oxymethyl]benzoate
CID 78760155
1-(5-bromo-2-methoxyphenyl)-3-(2-hydroxyphenyl)propane-1,3-dione
CID 50850566
(5-bromo-2-methoxyphenyl)-(3-bromophenyl)methanone
CID 43161777
[3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate
CID 17162331
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate
CID 46610332

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]oxymethyl]benzoate?
The IUPAC name of methyl 3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]oxymethyl]benzoate (CID 42981596) is methyl 3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]oxymethyl]benzoate.
What is the SMILES notation for methyl 3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]oxymethyl]benzoate?
The canonical SMILES for methyl 3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]oxymethyl]benzoate is COC(=O)c1cccc(COC(=O)CCC(=O)c2cc(Br)ccc2OC)c1.
What is the InChIKey of methyl 3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]oxymethyl]benzoate?
The InChIKey is MJWDMDGQKSXFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrO6/c1-25-18-8-6-15(21)11-16(18)17(22)7-9-19(23)27-12-13-4-3-5-14(10-13)20(24)26-2/h3-6,8,10-11H,7,9,12H2,1-2H3.
What are the key properties of methyl 3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]oxymethyl]benzoate?
methyl 3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]oxymethyl]benzoate has a molecular weight of 435.27 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]oxymethyl]benzoate is sourced from PubChem (CID 42981596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).