(2-methoxy-2-oxo-1-phenylethyl) 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate

C20H19BrO6 — CID 43023156

IUPAC(2-methoxy-2-oxo-1-phenylethyl) 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate
SMILESCOC(=O)C(OC(=O)CCC(=O)c1cc(Br)ccc1OC)c1ccccc1
InChIInChI=1S/C20H19BrO6/c1-25-17-10-8-14(21)12-15(17)16(22)9-11-18(23)27-19(20(24)26-2)13-6-4-3-5-7-13/h3-8,10,12,19H,9,11H2,1-2H3
InChIKeyDLXGSSJUAPEOFE-UHFFFAOYSA-N
MW435.27 g/mol
LogP3.88
Rot. Bonds8

About (2-methoxy-2-oxo-1-phenylethyl) 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate

(2-methoxy-2-oxo-1-phenylethyl) 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate (PubChem CID 43023156) has the molecular formula C20H19BrO6 and a molecular weight of 435.27 g/mol. Its IUPAC name is (2-methoxy-2-oxo-1-phenylethyl) 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name(2-methoxy-2-oxo-1-phenylethyl) 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate
PubChem CID43023156
Molecular FormulaC20H19BrO6
Molecular Weight435.27 g/mol
Exact Mass434.04
IUPAC Name(2-methoxy-2-oxo-1-phenylethyl) 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate
SMILESCOC(=O)C(OC(=O)CCC(=O)c1cc(Br)ccc1OC)c1ccccc1
InChIInChI=1S/C20H19BrO6/c1-25-17-10-8-14(21)12-15(17)16(22)9-11-18(23)27-19(20(24)26-2)13-6-4-3-5-7-13/h3-8,10,12,19H,9,11H2,1-2H3
InChIKeyDLXGSSJUAPEOFE-UHFFFAOYSA-N
XLogP3.88
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 ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2-methoxy-2-oxo-1-phenylethyl) 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate with MolForge

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Related Compounds

1-(5-bromo-2-methoxyphenyl)-3-(2-hydroxyphenyl)propane-1,3-dione
CID 50850566
1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one
CID 82050030
[1-(4-bromophenyl)-2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 4-(2,5-dimethoxyphenyl)-4-oxobutanoate
CID 10054764
methyl 3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]oxymethyl]benzoate
CID 42981596
methyl 2-(2-bromoacetyl)oxy-2-phenylacetate
CID 87076248
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate
CID 55418387
3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]propanoic acid
CID 119362742
2-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]acetic acid
CID 119346511
(2-methoxy-2-oxo-1-phenylethyl) 3-oxobutanoate
CID 54537935
(5-methyl-1,2-oxazol-3-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate
CID 46821582
N-(1-aminohexan-2-yl)-4-(5-bromo-2-methoxyphenyl)-4-oxobutanamide
CID 119668429
N-(1-aminohexan-2-yl)-4-(5-bromo-2-methoxyphenyl)-4-oxobutanamide;hydrochloride
CID 119668428

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxo-1-phenylethyl) 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate?
The IUPAC name of (2-methoxy-2-oxo-1-phenylethyl) 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate (CID 43023156) is (2-methoxy-2-oxo-1-phenylethyl) 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate.
What is the SMILES notation for (2-methoxy-2-oxo-1-phenylethyl) 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate?
The canonical SMILES for (2-methoxy-2-oxo-1-phenylethyl) 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate is COC(=O)C(OC(=O)CCC(=O)c1cc(Br)ccc1OC)c1ccccc1.
What is the InChIKey of (2-methoxy-2-oxo-1-phenylethyl) 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate?
The InChIKey is DLXGSSJUAPEOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrO6/c1-25-17-10-8-14(21)12-15(17)16(22)9-11-18(23)27-19(20(24)26-2)13-6-4-3-5-7-13/h3-8,10,12,19H,9,11H2,1-2H3.
What are the key properties of (2-methoxy-2-oxo-1-phenylethyl) 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate?
(2-methoxy-2-oxo-1-phenylethyl) 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate has a molecular weight of 435.27 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxo-1-phenylethyl) 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 43023156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).