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

C18H14BrNO4 — CID 38908619

IUPACmethyl 3-[(7-bromo-1-benzofuran-2-carbonyl)amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2cc3cccc(Br)c3o2)c1
InChIInChI=1S/C18H14BrNO4/c1-10-6-7-12(18(22)23-2)8-14(10)20-17(21)15-9-11-4-3-5-13(19)16(11)24-15/h3-9H,1-2H3,(H,20,21)
InChIKeyCNYRRPJHPATFHC-UHFFFAOYSA-N
MW388.22 g/mol
LogP4.54
Rot. Bonds3

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

methyl 3-[(7-bromo-1-benzofuran-2-carbonyl)amino]-4-methylbenzoate (PubChem CID 38908619) has the molecular formula C18H14BrNO4 and a molecular weight of 388.22 g/mol. Its IUPAC name is methyl 3-[(7-bromo-1-benzofuran-2-carbonyl)amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(7-bromo-1-benzofuran-2-carbonyl)amino]-4-methylbenzoate
PubChem CID38908619
Molecular FormulaC18H14BrNO4
Molecular Weight388.22 g/mol
Exact Mass387.01
IUPAC Namemethyl 3-[(7-bromo-1-benzofuran-2-carbonyl)amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2cc3cccc(Br)c3o2)c1
InChIInChI=1S/C18H14BrNO4/c1-10-6-7-12(18(22)23-2)8-14(10)20-17(21)15-9-11-4-3-5-13(19)16(11)24-15/h3-9H,1-2H3,(H,20,21)
InChIKeyCNYRRPJHPATFHC-UHFFFAOYSA-N
XLogP4.54
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(7-bromo-1-benzofuran-2-carbonyl)amino]-4-fluorobenzoate
CID 38939880
methyl 3-[(7-bromo-1-benzofuran-2-carbonyl)amino]thiophene-2-carboxylate
CID 38928922
7-bromo-N-(2-methyl-6-propan-2-ylphenyl)-1-benzofuran-2-carboxamide
CID 38899371
7-bromo-N-(2-methylsulfanylphenyl)-1-benzofuran-2-carboxamide
CID 46450792
7-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide
CID 38950605
N-(4-acetamidophenyl)-7-bromo-1-benzofuran-2-carboxamide
CID 39705718
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
7-bromo-N-(2,5-difluorophenyl)-1-benzofuran-2-carboxamide
CID 38897845
methyl 4-methyl-3-[(6-methylpyridine-2-carbonyl)amino]benzoate
CID 32642709
methyl 3-[(2-bromofuran-3-carbonyl)amino]-4-methylbenzoate
CID 106852729
7-bromo-N-(5-methyl-1H-pyrazol-3-yl)-1-benzofuran-2-carboxamide
CID 47289802

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(7-bromo-1-benzofuran-2-carbonyl)amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[(7-bromo-1-benzofuran-2-carbonyl)amino]-4-methylbenzoate (CID 38908619) is methyl 3-[(7-bromo-1-benzofuran-2-carbonyl)amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(7-bromo-1-benzofuran-2-carbonyl)amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(7-bromo-1-benzofuran-2-carbonyl)amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)c2cc3cccc(Br)c3o2)c1.
What is the InChIKey of methyl 3-[(7-bromo-1-benzofuran-2-carbonyl)amino]-4-methylbenzoate?
The InChIKey is CNYRRPJHPATFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO4/c1-10-6-7-12(18(22)23-2)8-14(10)20-17(21)15-9-11-4-3-5-13(19)16(11)24-15/h3-9H,1-2H3,(H,20,21).
What are the key properties of methyl 3-[(7-bromo-1-benzofuran-2-carbonyl)amino]-4-methylbenzoate?
methyl 3-[(7-bromo-1-benzofuran-2-carbonyl)amino]-4-methylbenzoate has a molecular weight of 388.22 g/mol, XLogP of 4.54, 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-methylbenzoate is sourced from PubChem (CID 38908619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).