methyl 6-bromo-2-methyl-5-propanoyloxy-1-benzofuran-3-carboxylate

C14H13BrO5 — CID 703283

IUPACmethyl 6-bromo-2-methyl-5-propanoyloxy-1-benzofuran-3-carboxylate
SMILESCCC(=O)Oc1cc2c(C(=O)OC)c(C)oc2cc1Br
InChIInChI=1S/C14H13BrO5/c1-4-12(16)20-11-5-8-10(6-9(11)15)19-7(2)13(8)14(17)18-3/h5-6H,4H2,1-3H3
InChIKeyCMHMPCHOKDRHKB-UHFFFAOYSA-N
MW341.16 g/mol
LogP3.61
Rot. Bonds3

About methyl 6-bromo-2-methyl-5-propanoyloxy-1-benzofuran-3-carboxylate

methyl 6-bromo-2-methyl-5-propanoyloxy-1-benzofuran-3-carboxylate (PubChem CID 703283) has the molecular formula C14H13BrO5 and a molecular weight of 341.16 g/mol. Its IUPAC name is methyl 6-bromo-2-methyl-5-propanoyloxy-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-2-methyl-5-propanoyloxy-1-benzofuran-3-carboxylate
PubChem CID703283
Molecular FormulaC14H13BrO5
Molecular Weight341.16 g/mol
Exact Mass339.99
IUPAC Namemethyl 6-bromo-2-methyl-5-propanoyloxy-1-benzofuran-3-carboxylate
SMILESCCC(=O)Oc1cc2c(C(=O)OC)c(C)oc2cc1Br
InChIInChI=1S/C14H13BrO5/c1-4-12(16)20-11-5-8-10(6-9(11)15)19-7(2)13(8)14(17)18-3/h5-6H,4H2,1-3H3
InChIKeyCMHMPCHOKDRHKB-UHFFFAOYSA-N
XLogP3.61
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-2-methyl-5-propanoyloxy-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 6-bromo-2-methyl-5-propanoyloxy-1-benzofuran-3-carboxylate (CID 703283) is methyl 6-bromo-2-methyl-5-propanoyloxy-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 6-bromo-2-methyl-5-propanoyloxy-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 6-bromo-2-methyl-5-propanoyloxy-1-benzofuran-3-carboxylate is CCC(=O)Oc1cc2c(C(=O)OC)c(C)oc2cc1Br.
What is the InChIKey of methyl 6-bromo-2-methyl-5-propanoyloxy-1-benzofuran-3-carboxylate?
The InChIKey is CMHMPCHOKDRHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO5/c1-4-12(16)20-11-5-8-10(6-9(11)15)19-7(2)13(8)14(17)18-3/h5-6H,4H2,1-3H3.
What are the key properties of methyl 6-bromo-2-methyl-5-propanoyloxy-1-benzofuran-3-carboxylate?
methyl 6-bromo-2-methyl-5-propanoyloxy-1-benzofuran-3-carboxylate has a molecular weight of 341.16 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-2-methyl-5-propanoyloxy-1-benzofuran-3-carboxylate is sourced from PubChem (CID 703283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).