methyl 3-[(7-bromo-1-benzofuran-2-carbonyl)amino]-4-fluorobenzoate

C17H11BrFNO4 — CID 38939880

IUPACmethyl 3-[(7-bromo-1-benzofuran-2-carbonyl)amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)c2cc3cccc(Br)c3o2)c1
InChIInChI=1S/C17H11BrFNO4/c1-23-17(22)10-5-6-12(19)13(7-10)20-16(21)14-8-9-3-2-4-11(18)15(9)24-14/h2-8H,1H3,(H,20,21)
InChIKeyRFVQOOGAIHVKLR-UHFFFAOYSA-N
MW392.18 g/mol
LogP4.37
Rot. Bonds3

About methyl 3-[(7-bromo-1-benzofuran-2-carbonyl)amino]-4-fluorobenzoate

methyl 3-[(7-bromo-1-benzofuran-2-carbonyl)amino]-4-fluorobenzoate (PubChem CID 38939880) has the molecular formula C17H11BrFNO4 and a molecular weight of 392.18 g/mol. Its IUPAC name is methyl 3-[(7-bromo-1-benzofuran-2-carbonyl)amino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(7-bromo-1-benzofuran-2-carbonyl)amino]-4-fluorobenzoate
PubChem CID38939880
Molecular FormulaC17H11BrFNO4
Molecular Weight392.18 g/mol
Exact Mass390.99
IUPAC Namemethyl 3-[(7-bromo-1-benzofuran-2-carbonyl)amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)c2cc3cccc(Br)c3o2)c1
InChIInChI=1S/C17H11BrFNO4/c1-23-17(22)10-5-6-12(19)13(7-10)20-16(21)14-8-9-3-2-4-11(18)15(9)24-14/h2-8H,1H3,(H,20,21)
InChIKeyRFVQOOGAIHVKLR-UHFFFAOYSA-N
XLogP4.37
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.18
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(7-bromo-1-benzofuran-2-carbonyl)amino]-4-methylbenzoate
CID 38908619
7-bromo-N-(2,5-difluorophenyl)-1-benzofuran-2-carboxamide
CID 38897845
methyl 3-[(7-bromo-1-benzofuran-2-carbonyl)amino]thiophene-2-carboxylate
CID 38928922
7-bromo-N-(2-methylsulfanylphenyl)-1-benzofuran-2-carboxamide
CID 46450792
7-bromo-N-(2,3-dimethylphenyl)-1-benzofuran-2-carboxamide
CID 38885789
N-(4-acetamidophenyl)-7-bromo-1-benzofuran-2-carboxamide
CID 39705718
methyl 3-[(2-bromofuran-3-carbonyl)amino]-4-fluorobenzoate
CID 106852805
7-bromo-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide
CID 39710609
methyl 2-[(7-bromo-1-benzofuran-2-carbonyl)amino]-5-morpholin-4-ylbenzoate
CID 46450917
methyl 3-[(5-bromopyridine-2-carbonyl)amino]-4-fluorobenzoate
CID 62953371
7-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide
CID 38950605
N-(2-fluorophenyl)-7-methyl-1-benzofuran-2-carboxamide
CID 48980668

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(7-bromo-1-benzofuran-2-carbonyl)amino]-4-fluorobenzoate?
The IUPAC name of methyl 3-[(7-bromo-1-benzofuran-2-carbonyl)amino]-4-fluorobenzoate (CID 38939880) is methyl 3-[(7-bromo-1-benzofuran-2-carbonyl)amino]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[(7-bromo-1-benzofuran-2-carbonyl)amino]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[(7-bromo-1-benzofuran-2-carbonyl)amino]-4-fluorobenzoate is COC(=O)c1ccc(F)c(NC(=O)c2cc3cccc(Br)c3o2)c1.
What is the InChIKey of methyl 3-[(7-bromo-1-benzofuran-2-carbonyl)amino]-4-fluorobenzoate?
The InChIKey is RFVQOOGAIHVKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrFNO4/c1-23-17(22)10-5-6-12(19)13(7-10)20-16(21)14-8-9-3-2-4-11(18)15(9)24-14/h2-8H,1H3,(H,20,21).
What are the key properties of methyl 3-[(7-bromo-1-benzofuran-2-carbonyl)amino]-4-fluorobenzoate?
methyl 3-[(7-bromo-1-benzofuran-2-carbonyl)amino]-4-fluorobenzoate has a molecular weight of 392.18 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(7-bromo-1-benzofuran-2-carbonyl)amino]-4-fluorobenzoate is sourced from PubChem (CID 38939880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).