methyl 3-benzamido-5-bromo-1-benzofuran-2-carboxylate

C17H12BrNO4 — CID 661369

IUPACmethyl 3-benzamido-5-bromo-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2ccc(Br)cc2c1NC(=O)c1ccccc1
InChIInChI=1S/C17H12BrNO4/c1-22-17(21)15-14(12-9-11(18)7-8-13(12)23-15)19-16(20)10-5-3-2-4-6-10/h2-9H,1H3,(H,19,20)
InChIKeyHLAVQVUESAMUEE-UHFFFAOYSA-N
MW374.19 g/mol
LogP4.23
Rot. Bonds3

About methyl 3-benzamido-5-bromo-1-benzofuran-2-carboxylate

methyl 3-benzamido-5-bromo-1-benzofuran-2-carboxylate (PubChem CID 661369) has the molecular formula C17H12BrNO4 and a molecular weight of 374.19 g/mol. Its IUPAC name is methyl 3-benzamido-5-bromo-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzamido-5-bromo-1-benzofuran-2-carboxylate
PubChem CID661369
Molecular FormulaC17H12BrNO4
Molecular Weight374.19 g/mol
Exact Mass372.99
IUPAC Namemethyl 3-benzamido-5-bromo-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2ccc(Br)cc2c1NC(=O)c1ccccc1
InChIInChI=1S/C17H12BrNO4/c1-22-17(21)15-14(12-9-11(18)7-8-13(12)23-15)19-16(20)10-5-3-2-4-6-10/h2-9H,1H3,(H,19,20)
InChIKeyHLAVQVUESAMUEE-UHFFFAOYSA-N
XLogP4.23
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-benzamido-5-bromo-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 3-benzamido-5-bromo-1-benzofuran-2-carboxylate (CID 661369) is methyl 3-benzamido-5-bromo-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 3-benzamido-5-bromo-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 3-benzamido-5-bromo-1-benzofuran-2-carboxylate is COC(=O)c1oc2ccc(Br)cc2c1NC(=O)c1ccccc1.
What is the InChIKey of methyl 3-benzamido-5-bromo-1-benzofuran-2-carboxylate?
The InChIKey is HLAVQVUESAMUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO4/c1-22-17(21)15-14(12-9-11(18)7-8-13(12)23-15)19-16(20)10-5-3-2-4-6-10/h2-9H,1H3,(H,19,20).
What are the key properties of methyl 3-benzamido-5-bromo-1-benzofuran-2-carboxylate?
methyl 3-benzamido-5-bromo-1-benzofuran-2-carboxylate has a molecular weight of 374.19 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzamido-5-bromo-1-benzofuran-2-carboxylate is sourced from PubChem (CID 661369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).