methyl 2-[5-(bromomethyl)-3-chloro-2-benzofuran-1-yl]benzoate

C17H12BrClO3 — CID 57187661

IUPACmethyl 2-[5-(bromomethyl)-3-chloro-2-benzofuran-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1oc(Cl)c2cc(CBr)ccc12
InChIInChI=1S/C17H12BrClO3/c1-21-17(20)13-5-3-2-4-11(13)15-12-7-6-10(9-18)8-14(12)16(19)22-15/h2-8H,9H2,1H3
InChIKeyROYVURLFPXJCEW-UHFFFAOYSA-N
MW379.64 g/mol
LogP5.43
Rot. Bonds3

About methyl 2-[5-(bromomethyl)-3-chloro-2-benzofuran-1-yl]benzoate

methyl 2-[5-(bromomethyl)-3-chloro-2-benzofuran-1-yl]benzoate (PubChem CID 57187661) has the molecular formula C17H12BrClO3 and a molecular weight of 379.64 g/mol. Its IUPAC name is methyl 2-[5-(bromomethyl)-3-chloro-2-benzofuran-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-(bromomethyl)-3-chloro-2-benzofuran-1-yl]benzoate
PubChem CID57187661
Molecular FormulaC17H12BrClO3
Molecular Weight379.64 g/mol
Exact Mass377.97
IUPAC Namemethyl 2-[5-(bromomethyl)-3-chloro-2-benzofuran-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1oc(Cl)c2cc(CBr)ccc12
InChIInChI=1S/C17H12BrClO3/c1-21-17(20)13-5-3-2-4-11(13)15-12-7-6-10(9-18)8-14(12)16(19)22-15/h2-8H,9H2,1H3
InChIKeyROYVURLFPXJCEW-UHFFFAOYSA-N
XLogP5.43
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.64
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(bromomethyl)-3-chloro-2-benzofuran-1-yl]benzoate?
The IUPAC name of methyl 2-[5-(bromomethyl)-3-chloro-2-benzofuran-1-yl]benzoate (CID 57187661) is methyl 2-[5-(bromomethyl)-3-chloro-2-benzofuran-1-yl]benzoate.
What is the SMILES notation for methyl 2-[5-(bromomethyl)-3-chloro-2-benzofuran-1-yl]benzoate?
The canonical SMILES for methyl 2-[5-(bromomethyl)-3-chloro-2-benzofuran-1-yl]benzoate is COC(=O)c1ccccc1-c1oc(Cl)c2cc(CBr)ccc12.
What is the InChIKey of methyl 2-[5-(bromomethyl)-3-chloro-2-benzofuran-1-yl]benzoate?
The InChIKey is ROYVURLFPXJCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClO3/c1-21-17(20)13-5-3-2-4-11(13)15-12-7-6-10(9-18)8-14(12)16(19)22-15/h2-8H,9H2,1H3.
What are the key properties of methyl 2-[5-(bromomethyl)-3-chloro-2-benzofuran-1-yl]benzoate?
methyl 2-[5-(bromomethyl)-3-chloro-2-benzofuran-1-yl]benzoate has a molecular weight of 379.64 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(bromomethyl)-3-chloro-2-benzofuran-1-yl]benzoate is sourced from PubChem (CID 57187661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).