5-bromo-2-methoxy-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid;methyl 2-[5-bromo-3-(hydroxymethyl)-2-methoxyphenyl]-2-methylpropanoate

C26H32Br2O9 — CID 159918890

IUPAC5-bromo-2-methoxy-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid;methyl 2-[5-bromo-3-(hydroxymethyl)-2-methoxyphenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1cc(Br)cc(C(=O)O)c1OC.COC(=O)C(C)(C)c1cc(Br)cc(CO)c1OC
InChIInChI=1S/C13H15BrO5.C13H17BrO4/c1-13(2,12(17)19-4)9-6-7(14)5-8(11(15)16)10(9)18-3;1-13(2,12(16)18-4)10-6-9(14)5-8(7-15)11(10)17-3/h5-6H,1-4H3,(H,15,16);5-6,15H,7H2,1-4H3
InChIKeyNYDMDNIEENOJPG-UHFFFAOYSA-N
MW648.34 g/mol
LogP5.01
Rot. Bonds8

About 5-bromo-2-methoxy-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid;methyl 2-[5-bromo-3-(hydroxymethyl)-2-methoxyphenyl]-2-methylpropanoate

5-bromo-2-methoxy-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid;methyl 2-[5-bromo-3-(hydroxymethyl)-2-methoxyphenyl]-2-methylpropanoate (PubChem CID 159918890) has the molecular formula C26H32Br2O9 and a molecular weight of 648.34 g/mol. Its IUPAC name is 5-bromo-2-methoxy-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid;methyl 2-[5-bromo-3-(hydroxymethyl)-2-methoxyphenyl]-2-methylpropanoate.

Molecular Properties

Compound Name5-bromo-2-methoxy-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid;methyl 2-[5-bromo-3-(hydroxymethyl)-2-methoxyphenyl]-2-methylpropanoate
PubChem CID159918890
Molecular FormulaC26H32Br2O9
Molecular Weight648.34 g/mol
Exact Mass646.04
IUPAC Name5-bromo-2-methoxy-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid;methyl 2-[5-bromo-3-(hydroxymethyl)-2-methoxyphenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1cc(Br)cc(C(=O)O)c1OC.COC(=O)C(C)(C)c1cc(Br)cc(CO)c1OC
InChIInChI=1S/C13H15BrO5.C13H17BrO4/c1-13(2,12(17)19-4)9-6-7(14)5-8(11(15)16)10(9)18-3;1-13(2,12(16)18-4)10-6-9(14)5-8(7-15)11(10)17-3/h5-6H,1-4H3,(H,15,16);5-6,15H,7H2,1-4H3
InChIKeyNYDMDNIEENOJPG-UHFFFAOYSA-N
XLogP5.01
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.34
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid;methyl 2-[5-bromo-3-(hydroxymethyl)-2-methoxyphenyl]-2-methylpropanoate?
The IUPAC name of 5-bromo-2-methoxy-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid;methyl 2-[5-bromo-3-(hydroxymethyl)-2-methoxyphenyl]-2-methylpropanoate (CID 159918890) is 5-bromo-2-methoxy-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid;methyl 2-[5-bromo-3-(hydroxymethyl)-2-methoxyphenyl]-2-methylpropanoate.
What is the SMILES notation for 5-bromo-2-methoxy-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid;methyl 2-[5-bromo-3-(hydroxymethyl)-2-methoxyphenyl]-2-methylpropanoate?
The canonical SMILES for 5-bromo-2-methoxy-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid;methyl 2-[5-bromo-3-(hydroxymethyl)-2-methoxyphenyl]-2-methylpropanoate is COC(=O)C(C)(C)c1cc(Br)cc(C(=O)O)c1OC.COC(=O)C(C)(C)c1cc(Br)cc(CO)c1OC.
What is the InChIKey of 5-bromo-2-methoxy-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid;methyl 2-[5-bromo-3-(hydroxymethyl)-2-methoxyphenyl]-2-methylpropanoate?
The InChIKey is NYDMDNIEENOJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO5.C13H17BrO4/c1-13(2,12(17)19-4)9-6-7(14)5-8(11(15)16)10(9)18-3;1-13(2,12(16)18-4)10-6-9(14)5-8(7-15)11(10)17-3/h5-6H,1-4H3,(H,15,16);5-6,15H,7H2,1-4H3.
What are the key properties of 5-bromo-2-methoxy-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid;methyl 2-[5-bromo-3-(hydroxymethyl)-2-methoxyphenyl]-2-methylpropanoate?
5-bromo-2-methoxy-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid;methyl 2-[5-bromo-3-(hydroxymethyl)-2-methoxyphenyl]-2-methylpropanoate has a molecular weight of 648.34 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid;methyl 2-[5-bromo-3-(hydroxymethyl)-2-methoxyphenyl]-2-methylpropanoate is sourced from PubChem (CID 159918890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).