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

C18H13BrClNO4 — CID 18273257

IUPACmethyl 3-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2oc3ccc(Br)cc3c2C)c1
InChIInChI=1S/C18H13BrClNO4/c1-9-12-8-11(19)4-6-15(12)25-16(9)17(22)21-14-7-10(18(23)24-2)3-5-13(14)20/h3-8H,1-2H3,(H,21,22)
InChIKeyKKMPKXACOFOBKN-UHFFFAOYSA-N
MW422.66 g/mol
LogP5.20
Rot. Bonds3

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

methyl 3-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-chlorobenzoate (PubChem CID 18273257) has the molecular formula C18H13BrClNO4 and a molecular weight of 422.66 g/mol. Its IUPAC name is methyl 3-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-chlorobenzoate
PubChem CID18273257
Molecular FormulaC18H13BrClNO4
Molecular Weight422.66 g/mol
Exact Mass420.97
IUPAC Namemethyl 3-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2oc3ccc(Br)cc3c2C)c1
InChIInChI=1S/C18H13BrClNO4/c1-9-12-8-11(19)4-6-15(12)25-16(9)17(22)21-14-7-10(18(23)24-2)3-5-13(14)20/h3-8H,1-2H3,(H,21,22)
InChIKeyKKMPKXACOFOBKN-UHFFFAOYSA-N
XLogP5.20
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.66
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylbenzoate
CID 36930678
5-bromo-N-[2-chloro-5-(diethylsulfamoyl)phenyl]-3-methyl-1-benzofuran-2-carboxamide
CID 55343089
(5-bromo-3-methyl-1-benzofuran-2-yl)-(3,4-dichlorophenyl)methanone
CID 2767305
N-(4-acetylphenyl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide
CID 2115784
5-bromo-N-(5-chloro-2-phenoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 4543107
5-bromo-3-methyl-N-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide
CID 35181529
methyl 2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]benzoate
CID 974608
methyl 3-[(2-bromofuran-3-carbonyl)amino]-4-chlorobenzoate
CID 106852836
N-(4-bromo-2-fluorophenyl)-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 9344702
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-chlorobenzoate (CID 18273257) is methyl 3-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(NC(=O)c2oc3ccc(Br)cc3c2C)c1.
What is the InChIKey of methyl 3-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-chlorobenzoate?
The InChIKey is KKMPKXACOFOBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClNO4/c1-9-12-8-11(19)4-6-15(12)25-16(9)17(22)21-14-7-10(18(23)24-2)3-5-13(14)20/h3-8H,1-2H3,(H,21,22).
What are the key properties of methyl 3-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-chlorobenzoate?
methyl 3-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-chlorobenzoate has a molecular weight of 422.66 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-chlorobenzoate is sourced from PubChem (CID 18273257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).