7-bromo-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide

C18H16BrNO5 — CID 39710609

IUPAC7-bromo-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide
SMILESCOc1cc(NC(=O)c2cc3cccc(Br)c3o2)cc(OC)c1OC
InChIInChI=1S/C18H16BrNO5/c1-22-13-8-11(9-14(23-2)17(13)24-3)20-18(21)15-7-10-5-4-6-12(19)16(10)25-15/h4-9H,1-3H3,(H,20,21)
InChIKeyTWJUDISNZFXSKZ-UHFFFAOYSA-N
MW406.23 g/mol
LogP4.47
Rot. Bonds5

About 7-bromo-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide

7-bromo-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide (PubChem CID 39710609) has the molecular formula C18H16BrNO5 and a molecular weight of 406.23 g/mol. Its IUPAC name is 7-bromo-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name7-bromo-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide
PubChem CID39710609
Molecular FormulaC18H16BrNO5
Molecular Weight406.23 g/mol
Exact Mass405.02
IUPAC Name7-bromo-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide
SMILESCOc1cc(NC(=O)c2cc3cccc(Br)c3o2)cc(OC)c1OC
InChIInChI=1S/C18H16BrNO5/c1-22-13-8-11(9-14(23-2)17(13)24-3)20-18(21)15-7-10-5-4-6-12(19)16(10)25-15/h4-9H,1-3H3,(H,20,21)
InChIKeyTWJUDISNZFXSKZ-UHFFFAOYSA-N
XLogP4.47
TPSA69.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetamidophenyl)-7-bromo-1-benzofuran-2-carboxamide
CID 39705718
7-methoxy-N-(4-sulfamoylphenyl)-1-benzofuran-2-carboxamide
CID 40888598
7-bromo-N-(4-methylsulfonylphenyl)-1-benzofuran-2-carboxamide
CID 38912077
7-bromo-N-[(2-methoxyphenyl)methyl]-1-benzofuran-2-carboxamide
CID 39709859
7-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-benzofuran-2-carboxamide
CID 83101934
7-bromo-N-[3-(furan-2-carbonylamino)phenyl]-1-benzofuran-2-carboxamide
CID 38938788
7-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide
CID 38950605
methyl 3-[(7-bromo-1-benzofuran-2-carbonyl)amino]thiophene-2-carboxylate
CID 38928922
7-bromo-N-[4-(diethylsulfamoyl)phenyl]-1-benzofuran-2-carboxamide
CID 38887772
7-bromo-N-(2,3-dimethylphenyl)-1-benzofuran-2-carboxamide
CID 38885789
3-[(7-methoxy-1-benzofuran-2-carbonyl)amino]benzoic acid
CID 124688750
7-bromo-N-quinolin-3-yl-1-benzofuran-2-carboxamide
CID 38938978

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 7-bromo-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide (CID 39710609) is 7-bromo-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 7-bromo-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 7-bromo-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide is COc1cc(NC(=O)c2cc3cccc(Br)c3o2)cc(OC)c1OC.
What is the InChIKey of 7-bromo-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide?
The InChIKey is TWJUDISNZFXSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO5/c1-22-13-8-11(9-14(23-2)17(13)24-3)20-18(21)15-7-10-5-4-6-12(19)16(10)25-15/h4-9H,1-3H3,(H,20,21).
What are the key properties of 7-bromo-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide?
7-bromo-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide has a molecular weight of 406.23 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 39710609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).