methyl 7-bromo-3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylate

C17H15BrO3 — CID 138523709

IUPACmethyl 7-bromo-3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1)C(C)(c1ccccc1)CO2
InChIInChI=1S/C17H15BrO3/c1-17(12-6-4-3-5-7-12)10-21-15-13(17)8-11(9-14(15)18)16(19)20-2/h3-9H,10H2,1-2H3
InChIKeySGSTUNALVPZEAC-UHFFFAOYSA-N
MW347.21 g/mol
LogP3.93
Rot. Bonds2

About methyl 7-bromo-3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylate

methyl 7-bromo-3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylate (PubChem CID 138523709) has the molecular formula C17H15BrO3 and a molecular weight of 347.21 g/mol. Its IUPAC name is methyl 7-bromo-3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylate
PubChem CID138523709
Molecular FormulaC17H15BrO3
Molecular Weight347.21 g/mol
Exact Mass346.02
IUPAC Namemethyl 7-bromo-3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1)C(C)(c1ccccc1)CO2
InChIInChI=1S/C17H15BrO3/c1-17(12-6-4-3-5-7-12)10-21-15-13(17)8-11(9-14(15)18)16(19)20-2/h3-9H,10H2,1-2H3
InChIKeySGSTUNALVPZEAC-UHFFFAOYSA-N
XLogP3.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylic acid
CID 138523708
methyl (3R)-3-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2H-1-benzofuran-5-carboxylate
CID 138534037
3,7-dimethyl-3-phenyl-2H-1-benzofuran
CID 150065671
methyl 7-bromo-2,3-dihydro-1-benzofuran-5-carboxylate
CID 131617097
methyl 7-bromo-2-ethenyl-2-methyl-3H-1-benzofuran-5-carboxylate
CID 118096675
methyl 9-bromo-4-methyl-2,5-dihydro-1-benzoxepine-7-carboxylate
CID 118096707
methyl 3-bromo-5-hydroxy-4-phenylbenzoate
CID 134986293
methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate
CID 118098434
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
bromobenzene;methyl benzoate
CID 175243928
[3,5-bis(methoxycarbonyl)phenyl]-diphenylsulfanium
CID 171721708
methyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
CID 118323992

Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylate?
The IUPAC name of methyl 7-bromo-3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylate (CID 138523709) is methyl 7-bromo-3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 7-bromo-3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl 7-bromo-3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylate is COC(=O)c1cc(Br)c2c(c1)C(C)(c1ccccc1)CO2.
What is the InChIKey of methyl 7-bromo-3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylate?
The InChIKey is SGSTUNALVPZEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO3/c1-17(12-6-4-3-5-7-12)10-21-15-13(17)8-11(9-14(15)18)16(19)20-2/h3-9H,10H2,1-2H3.
What are the key properties of methyl 7-bromo-3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylate?
methyl 7-bromo-3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylate has a molecular weight of 347.21 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylate is sourced from PubChem (CID 138523709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).