methyl 4-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylbenzoate

C19H16BrNO4 — CID 36930678

IUPACmethyl 4-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)c2oc3ccc(Br)cc3c2C)c(C)c1
InChIInChI=1S/C19H16BrNO4/c1-10-8-12(19(23)24-3)4-6-15(10)21-18(22)17-11(2)14-9-13(20)5-7-16(14)25-17/h4-9H,1-3H3,(H,21,22)
InChIKeyPQGMCEJGEBJKBE-UHFFFAOYSA-N
MW402.24 g/mol
LogP4.85
Rot. Bonds3

About methyl 4-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylbenzoate

methyl 4-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylbenzoate (PubChem CID 36930678) has the molecular formula C19H16BrNO4 and a molecular weight of 402.24 g/mol. Its IUPAC name is methyl 4-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylbenzoate
PubChem CID36930678
Molecular FormulaC19H16BrNO4
Molecular Weight402.24 g/mol
Exact Mass401.03
IUPAC Namemethyl 4-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)c2oc3ccc(Br)cc3c2C)c(C)c1
InChIInChI=1S/C19H16BrNO4/c1-10-8-12(19(23)24-3)4-6-15(10)21-18(22)17-11(2)14-9-13(20)5-7-16(14)25-17/h4-9H,1-3H3,(H,21,22)
InChIKeyPQGMCEJGEBJKBE-UHFFFAOYSA-N
XLogP4.85
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-chlorobenzoate
CID 18273257
N-(4-acetylphenyl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide
CID 2115784
methyl 4-[(5-bromopyridine-2-carbonyl)amino]-3-methylbenzoate
CID 62954229
N-(4-bromo-2-fluorophenyl)-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 9344702
5-bromo-3-methyl-N-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide
CID 35181529
5-bromo-3-methyl-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide
CID 2469337
methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate;methyl 5-cyano-3-methyl-1-benzofuran-2-carboxylate
CID 159710350
(5-bromo-3-methyl-1-benzofuran-2-yl)-(4-iodophenyl)methanone
CID 103606800
5-bromo-N-(4-ethoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 3601277
5-bromo-3-methyl-N-quinolin-8-yl-1-benzofuran-2-carboxamide
CID 9405214
5-bromo-N-(4-methoxy-3-sulfamoylphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 26921628
N-(4-chloro-2-methylphenyl)-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 9344604

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylbenzoate?
The IUPAC name of methyl 4-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylbenzoate (CID 36930678) is methyl 4-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylbenzoate is COC(=O)c1ccc(NC(=O)c2oc3ccc(Br)cc3c2C)c(C)c1.
What is the InChIKey of methyl 4-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylbenzoate?
The InChIKey is PQGMCEJGEBJKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO4/c1-10-8-12(19(23)24-3)4-6-15(10)21-18(22)17-11(2)14-9-13(20)5-7-16(14)25-17/h4-9H,1-3H3,(H,21,22).
What are the key properties of methyl 4-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylbenzoate?
methyl 4-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylbenzoate has a molecular weight of 402.24 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylbenzoate is sourced from PubChem (CID 36930678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).