methyl 4-[7-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-5-yl]benzoate

C22H22BrNO5 — CID 163363997

IUPACmethyl 4-[7-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Br)c3oc(CNC(=O)OC(C)(C)C)cc3c2)cc1
InChIInChI=1S/C22H22BrNO5/c1-22(2,3)29-21(26)24-12-17-10-16-9-15(11-18(23)19(16)28-17)13-5-7-14(8-6-13)20(25)27-4/h5-11H,12H2,1-4H3,(H,24,26)
InChIKeyMOCAEWNOCOBYDB-UHFFFAOYSA-N
MW460.32 g/mol
LogP5.67
Rot. Bonds4

About methyl 4-[7-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-5-yl]benzoate

methyl 4-[7-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-5-yl]benzoate (PubChem CID 163363997) has the molecular formula C22H22BrNO5 and a molecular weight of 460.32 g/mol. Its IUPAC name is methyl 4-[7-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[7-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-5-yl]benzoate
PubChem CID163363997
Molecular FormulaC22H22BrNO5
Molecular Weight460.32 g/mol
Exact Mass459.07
IUPAC Namemethyl 4-[7-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Br)c3oc(CNC(=O)OC(C)(C)C)cc3c2)cc1
InChIInChI=1S/C22H22BrNO5/c1-22(2,3)29-21(26)24-12-17-10-16-9-15(11-18(23)19(16)28-17)13-5-7-14(8-6-13)20(25)27-4/h5-11H,12H2,1-4H3,(H,24,26)
InChIKeyMOCAEWNOCOBYDB-UHFFFAOYSA-N
XLogP5.67
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.32
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[7-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-5-yl]benzoate with MolForge

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Related Compounds

tert-butyl N-[[7-chloro-5-[4-(methylamino)phenyl]-1-benzofuran-2-yl]methyl]carbamate
CID 144770596
methyl 2-(aminomethyl)-1-benzofuran-7-carboxylate;methyl 5-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-7-carboxylate
CID 175764923
tert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(2-trimethylsilylethynyl)-1-benzofuran-2-yl]methyl]carbamate
CID 163364010
tert-butyl N-[[7-chloro-5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate
CID 163898378
tert-butyl N-[[5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate
CID 146887038
tert-butyl N-[(7-bromo-4-oxochromen-2-yl)methyl]carbamate
CID 135274182
tert-butyl N-[[7-chloro-5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate
CID 126611427
tert-butyl N-[[4-(8-bromoisoquinolin-6-yl)phenyl]methyl]carbamate
CID 67402228
methyl 4-[2-[[[(E)-3-[6-(methoxymethyl)-3-pyridinyl]prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoate
CID 166912542
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid
CID 126484786
tert-butyl N-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]carbamate
CID 169336984
tert-butyl N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1-benzofuran-2-yl]methyl]carbamate
CID 153469766

Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-5-yl]benzoate?
The IUPAC name of methyl 4-[7-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-5-yl]benzoate (CID 163363997) is methyl 4-[7-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-5-yl]benzoate.
What is the SMILES notation for methyl 4-[7-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-5-yl]benzoate?
The canonical SMILES for methyl 4-[7-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-5-yl]benzoate is COC(=O)c1ccc(-c2cc(Br)c3oc(CNC(=O)OC(C)(C)C)cc3c2)cc1.
What is the InChIKey of methyl 4-[7-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-5-yl]benzoate?
The InChIKey is MOCAEWNOCOBYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO5/c1-22(2,3)29-21(26)24-12-17-10-16-9-15(11-18(23)19(16)28-17)13-5-7-14(8-6-13)20(25)27-4/h5-11H,12H2,1-4H3,(H,24,26).
What are the key properties of methyl 4-[7-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-5-yl]benzoate?
methyl 4-[7-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-5-yl]benzoate has a molecular weight of 460.32 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-5-yl]benzoate is sourced from PubChem (CID 163363997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).