2-methylpropyl 4-[(5-bromo-1-benzofuran-2-carbonyl)amino]benzoate

C20H18BrNO4 — CID 19225315

IUPAC2-methylpropyl 4-[(5-bromo-1-benzofuran-2-carbonyl)amino]benzoate
SMILESCC(C)COC(=O)c1ccc(NC(=O)c2cc3cc(Br)ccc3o2)cc1
InChIInChI=1S/C20H18BrNO4/c1-12(2)11-25-20(24)13-3-6-16(7-4-13)22-19(23)18-10-14-9-15(21)5-8-17(14)26-18/h3-10,12H,11H2,1-2H3,(H,22,23)
InChIKeyMTZNRBDPRBOQJK-UHFFFAOYSA-N
MW416.27 g/mol
LogP5.26
Rot. Bonds5

About 2-methylpropyl 4-[(5-bromo-1-benzofuran-2-carbonyl)amino]benzoate

2-methylpropyl 4-[(5-bromo-1-benzofuran-2-carbonyl)amino]benzoate (PubChem CID 19225315) has the molecular formula C20H18BrNO4 and a molecular weight of 416.27 g/mol. Its IUPAC name is 2-methylpropyl 4-[(5-bromo-1-benzofuran-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[(5-bromo-1-benzofuran-2-carbonyl)amino]benzoate
PubChem CID19225315
Molecular FormulaC20H18BrNO4
Molecular Weight416.27 g/mol
Exact Mass415.04
IUPAC Name2-methylpropyl 4-[(5-bromo-1-benzofuran-2-carbonyl)amino]benzoate
SMILESCC(C)COC(=O)c1ccc(NC(=O)c2cc3cc(Br)ccc3o2)cc1
InChIInChI=1S/C20H18BrNO4/c1-12(2)11-25-20(24)13-3-6-16(7-4-13)22-19(23)18-10-14-9-15(21)5-8-17(14)26-18/h3-10,12H,11H2,1-2H3,(H,22,23)
InChIKeyMTZNRBDPRBOQJK-UHFFFAOYSA-N
XLogP5.26
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.27
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-(4-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 2986420
3-methylbutyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate
CID 19171830
5-bromo-N-(4-pentoxyphenyl)-1-benzofuran-2-carboxamide
CID 19225305
propyl 4-[(5-chloro-1-benzofuran-2-carbonyl)amino]benzoate
CID 19240947
5-bromo-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
CID 19225383
2-methylpropyl 4-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]benzoate
CID 19241107
2-methylpropyl 4-[(4-methoxybenzoyl)amino]benzoate
CID 732519
[4-[(4-chlorophenyl)carbamoyl]phenyl] 5-bromo-1-benzofuran-2-carboxylate
CID 19225501
5-bromo-N-[2-(methylamino)propyl]-1-benzofuran-2-carboxamide
CID 120830399
5-bromo-N-butan-2-yl-1-benzofuran-2-carboxamide
CID 19225413
5-bromo-N-[2-(methylamino)propyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 120830398
5-bromo-N-pentan-2-yl-1-benzofuran-2-carboxamide
CID 46430131

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[(5-bromo-1-benzofuran-2-carbonyl)amino]benzoate?
The IUPAC name of 2-methylpropyl 4-[(5-bromo-1-benzofuran-2-carbonyl)amino]benzoate (CID 19225315) is 2-methylpropyl 4-[(5-bromo-1-benzofuran-2-carbonyl)amino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[(5-bromo-1-benzofuran-2-carbonyl)amino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[(5-bromo-1-benzofuran-2-carbonyl)amino]benzoate is CC(C)COC(=O)c1ccc(NC(=O)c2cc3cc(Br)ccc3o2)cc1.
What is the InChIKey of 2-methylpropyl 4-[(5-bromo-1-benzofuran-2-carbonyl)amino]benzoate?
The InChIKey is MTZNRBDPRBOQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO4/c1-12(2)11-25-20(24)13-3-6-16(7-4-13)22-19(23)18-10-14-9-15(21)5-8-17(14)26-18/h3-10,12H,11H2,1-2H3,(H,22,23).
What are the key properties of 2-methylpropyl 4-[(5-bromo-1-benzofuran-2-carbonyl)amino]benzoate?
2-methylpropyl 4-[(5-bromo-1-benzofuran-2-carbonyl)amino]benzoate has a molecular weight of 416.27 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[(5-bromo-1-benzofuran-2-carbonyl)amino]benzoate is sourced from PubChem (CID 19225315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).