methyl 6-bromo-5-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methyl-1-benzofuran-3-carboxylate

C18H15BrNO6- — CID 163161882

IUPACmethyl 6-bromo-5-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methyl-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2cc(Br)c(OCc3ccc(N([O-])O)cc3)cc12
InChIInChI=1S/C18H15BrNO6/c1-10-17(18(21)24-2)13-7-16(14(19)8-15(13)26-10)25-9-11-3-5-12(6-4-11)20(22)23/h3-8,22H,9H2,1-2H3/q-1
InChIKeyYOWMEHVQBJFBCE-UHFFFAOYSA-N
MW421.22 g/mol
LogP4.56
Rot. Bonds5

About methyl 6-bromo-5-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methyl-1-benzofuran-3-carboxylate

methyl 6-bromo-5-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 163161882) has the molecular formula C18H15BrNO6- and a molecular weight of 421.22 g/mol. Its IUPAC name is methyl 6-bromo-5-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-5-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methyl-1-benzofuran-3-carboxylate
PubChem CID163161882
Molecular FormulaC18H15BrNO6-
Molecular Weight421.22 g/mol
Exact Mass420.01
IUPAC Namemethyl 6-bromo-5-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methyl-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2cc(Br)c(OCc3ccc(N([O-])O)cc3)cc12
InChIInChI=1S/C18H15BrNO6/c1-10-17(18(21)24-2)13-7-16(14(19)8-15(13)26-10)25-9-11-3-5-12(6-4-11)20(22)23/h3-8,22H,9H2,1-2H3/q-1
InChIKeyYOWMEHVQBJFBCE-UHFFFAOYSA-N
XLogP4.56
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.22
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-5-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 6-bromo-5-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methyl-1-benzofuran-3-carboxylate (CID 163161882) is methyl 6-bromo-5-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 6-bromo-5-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 6-bromo-5-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methyl-1-benzofuran-3-carboxylate is COC(=O)c1c(C)oc2cc(Br)c(OCc3ccc(N([O-])O)cc3)cc12.
What is the InChIKey of methyl 6-bromo-5-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is YOWMEHVQBJFBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrNO6/c1-10-17(18(21)24-2)13-7-16(14(19)8-15(13)26-10)25-9-11-3-5-12(6-4-11)20(22)23/h3-8,22H,9H2,1-2H3/q-1.
What are the key properties of methyl 6-bromo-5-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methyl-1-benzofuran-3-carboxylate?
methyl 6-bromo-5-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 421.22 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-5-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 163161882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).