methyl 6-bromo-5-(1-methoxy-1-oxopropan-2-yl)oxy-2-methyl-1-benzofuran-3-carboxylate

C15H15BrO6 — CID 2892083

IUPACmethyl 6-bromo-5-(1-methoxy-1-oxopropan-2-yl)oxy-2-methyl-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2cc(Br)c(OC(C)C(=O)OC)cc12
InChIInChI=1S/C15H15BrO6/c1-7-13(15(18)20-4)9-5-12(10(16)6-11(9)21-7)22-8(2)14(17)19-3/h5-6,8H,1-4H3
InChIKeySTGOEODCCWKNNK-UHFFFAOYSA-N
MW371.18 g/mol
LogP3.23
Rot. Bonds4

About methyl 6-bromo-5-(1-methoxy-1-oxopropan-2-yl)oxy-2-methyl-1-benzofuran-3-carboxylate

methyl 6-bromo-5-(1-methoxy-1-oxopropan-2-yl)oxy-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 2892083) has the molecular formula C15H15BrO6 and a molecular weight of 371.18 g/mol. Its IUPAC name is methyl 6-bromo-5-(1-methoxy-1-oxopropan-2-yl)oxy-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-5-(1-methoxy-1-oxopropan-2-yl)oxy-2-methyl-1-benzofuran-3-carboxylate
PubChem CID2892083
Molecular FormulaC15H15BrO6
Molecular Weight371.18 g/mol
Exact Mass370.01
IUPAC Namemethyl 6-bromo-5-(1-methoxy-1-oxopropan-2-yl)oxy-2-methyl-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2cc(Br)c(OC(C)C(=O)OC)cc12
InChIInChI=1S/C15H15BrO6/c1-7-13(15(18)20-4)9-5-12(10(16)6-11(9)21-7)22-8(2)14(17)19-3/h5-6,8H,1-4H3
InChIKeySTGOEODCCWKNNK-UHFFFAOYSA-N
XLogP3.23
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.18
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-5-(1-methoxy-1-oxopropan-2-yl)oxy-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 6-bromo-5-(1-methoxy-1-oxopropan-2-yl)oxy-2-methyl-1-benzofuran-3-carboxylate (CID 2892083) is methyl 6-bromo-5-(1-methoxy-1-oxopropan-2-yl)oxy-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 6-bromo-5-(1-methoxy-1-oxopropan-2-yl)oxy-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 6-bromo-5-(1-methoxy-1-oxopropan-2-yl)oxy-2-methyl-1-benzofuran-3-carboxylate is COC(=O)c1c(C)oc2cc(Br)c(OC(C)C(=O)OC)cc12.
What is the InChIKey of methyl 6-bromo-5-(1-methoxy-1-oxopropan-2-yl)oxy-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is STGOEODCCWKNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO6/c1-7-13(15(18)20-4)9-5-12(10(16)6-11(9)21-7)22-8(2)14(17)19-3/h5-6,8H,1-4H3.
What are the key properties of methyl 6-bromo-5-(1-methoxy-1-oxopropan-2-yl)oxy-2-methyl-1-benzofuran-3-carboxylate?
methyl 6-bromo-5-(1-methoxy-1-oxopropan-2-yl)oxy-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 371.18 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-5-(1-methoxy-1-oxopropan-2-yl)oxy-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 2892083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).