ethyl 4-acetyloxy-2-(bromomethyl)-6-chloro-5-methoxy-1-benzofuran-3-carboxylate

C15H14BrClO6 — CID 13184894

IUPACethyl 4-acetyloxy-2-(bromomethyl)-6-chloro-5-methoxy-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(CBr)oc2cc(Cl)c(OC)c(OC(C)=O)c12
InChIInChI=1S/C15H14BrClO6/c1-4-21-15(19)12-10(6-16)23-9-5-8(17)13(20-3)14(11(9)12)22-7(2)18/h5H,4,6H2,1-3H3
InChIKeyRZBJRGQABBXXHJ-UHFFFAOYSA-N
MW405.63 g/mol
LogP4.09
Rot. Bonds5

About ethyl 4-acetyloxy-2-(bromomethyl)-6-chloro-5-methoxy-1-benzofuran-3-carboxylate

ethyl 4-acetyloxy-2-(bromomethyl)-6-chloro-5-methoxy-1-benzofuran-3-carboxylate (PubChem CID 13184894) has the molecular formula C15H14BrClO6 and a molecular weight of 405.63 g/mol. Its IUPAC name is ethyl 4-acetyloxy-2-(bromomethyl)-6-chloro-5-methoxy-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyloxy-2-(bromomethyl)-6-chloro-5-methoxy-1-benzofuran-3-carboxylate
PubChem CID13184894
Molecular FormulaC15H14BrClO6
Molecular Weight405.63 g/mol
Exact Mass403.97
IUPAC Nameethyl 4-acetyloxy-2-(bromomethyl)-6-chloro-5-methoxy-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(CBr)oc2cc(Cl)c(OC)c(OC(C)=O)c12
InChIInChI=1S/C15H14BrClO6/c1-4-21-15(19)12-10(6-16)23-9-5-8(17)13(20-3)14(11(9)12)22-7(2)18/h5H,4,6H2,1-3H3
InChIKeyRZBJRGQABBXXHJ-UHFFFAOYSA-N
XLogP4.09
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.63
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyloxy-2-(bromomethyl)-6-chloro-5-methoxy-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 4-acetyloxy-2-(bromomethyl)-6-chloro-5-methoxy-1-benzofuran-3-carboxylate (CID 13184894) is ethyl 4-acetyloxy-2-(bromomethyl)-6-chloro-5-methoxy-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyloxy-2-(bromomethyl)-6-chloro-5-methoxy-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 4-acetyloxy-2-(bromomethyl)-6-chloro-5-methoxy-1-benzofuran-3-carboxylate is CCOC(=O)c1c(CBr)oc2cc(Cl)c(OC)c(OC(C)=O)c12.
What is the InChIKey of ethyl 4-acetyloxy-2-(bromomethyl)-6-chloro-5-methoxy-1-benzofuran-3-carboxylate?
The InChIKey is RZBJRGQABBXXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClO6/c1-4-21-15(19)12-10(6-16)23-9-5-8(17)13(20-3)14(11(9)12)22-7(2)18/h5H,4,6H2,1-3H3.
What are the key properties of ethyl 4-acetyloxy-2-(bromomethyl)-6-chloro-5-methoxy-1-benzofuran-3-carboxylate?
ethyl 4-acetyloxy-2-(bromomethyl)-6-chloro-5-methoxy-1-benzofuran-3-carboxylate has a molecular weight of 405.63 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyloxy-2-(bromomethyl)-6-chloro-5-methoxy-1-benzofuran-3-carboxylate is sourced from PubChem (CID 13184894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).