(5-bromo-7-methyl-1-benzofuran-2-yl)-(2,5-dimethylfuran-3-yl)methanone

C16H13BrO3 — CID 115962562

IUPAC(5-bromo-7-methyl-1-benzofuran-2-yl)-(2,5-dimethylfuran-3-yl)methanone
SMILESCc1cc(C(=O)c2cc3cc(Br)cc(C)c3o2)c(C)o1
InChIInChI=1S/C16H13BrO3/c1-8-4-12(17)6-11-7-14(20-16(8)11)15(18)13-5-9(2)19-10(13)3/h4-7H,1-3H3
InChIKeyOGULXPFNKPQKCW-UHFFFAOYSA-N
MW333.18 g/mol
LogP4.94
Rot. Bonds2

About (5-bromo-7-methyl-1-benzofuran-2-yl)-(2,5-dimethylfuran-3-yl)methanone

(5-bromo-7-methyl-1-benzofuran-2-yl)-(2,5-dimethylfuran-3-yl)methanone (PubChem CID 115962562) has the molecular formula C16H13BrO3 and a molecular weight of 333.18 g/mol. Its IUPAC name is (5-bromo-7-methyl-1-benzofuran-2-yl)-(2,5-dimethylfuran-3-yl)methanone.

Molecular Properties

Compound Name(5-bromo-7-methyl-1-benzofuran-2-yl)-(2,5-dimethylfuran-3-yl)methanone
PubChem CID115962562
Molecular FormulaC16H13BrO3
Molecular Weight333.18 g/mol
Exact Mass332.00
IUPAC Name(5-bromo-7-methyl-1-benzofuran-2-yl)-(2,5-dimethylfuran-3-yl)methanone
SMILESCc1cc(C(=O)c2cc3cc(Br)cc(C)c3o2)c(C)o1
InChIInChI=1S/C16H13BrO3/c1-8-4-12(17)6-11-7-14(20-16(8)11)15(18)13-5-9(2)19-10(13)3/h4-7H,1-3H3
InChIKeyOGULXPFNKPQKCW-UHFFFAOYSA-N
XLogP4.94
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-bromo-7-methyl-1-benzofuran-2-carboxylate
CID 131285670
3-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)benzonitrile
CID 115962521
(3-amino-5-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methanone
CID 107874180
2-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-methylamino]-2-methylpropanoic acid
CID 120686289
(4-bromothiophen-3-yl)-(2,5-dimethylfuran-3-yl)methanone
CID 115784193
(4-bromophenyl)-(5,7-dibromo-1-benzofuran-2-yl)methanone
CID 2728236
1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 120689208
(3-bromo-2,4,6-trimethylphenyl)-(2,5-dimethylfuran-3-yl)methanone
CID 114249206
1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylic acid
CID 120684604
1-(7-amino-5-bromo-1-benzofuran-2-yl)ethanone
CID 84708021
[4-bromo-2-(trifluoromethyl)phenyl]-(2,5-dimethylfuran-3-yl)methanone
CID 107332666
(2,5-dimethylfuran-3-yl)-(4-methylfuran-3-yl)methanone
CID 131181698

Frequently Asked Questions

What is the IUPAC name of (5-bromo-7-methyl-1-benzofuran-2-yl)-(2,5-dimethylfuran-3-yl)methanone?
The IUPAC name of (5-bromo-7-methyl-1-benzofuran-2-yl)-(2,5-dimethylfuran-3-yl)methanone (CID 115962562) is (5-bromo-7-methyl-1-benzofuran-2-yl)-(2,5-dimethylfuran-3-yl)methanone.
What is the SMILES notation for (5-bromo-7-methyl-1-benzofuran-2-yl)-(2,5-dimethylfuran-3-yl)methanone?
The canonical SMILES for (5-bromo-7-methyl-1-benzofuran-2-yl)-(2,5-dimethylfuran-3-yl)methanone is Cc1cc(C(=O)c2cc3cc(Br)cc(C)c3o2)c(C)o1.
What is the InChIKey of (5-bromo-7-methyl-1-benzofuran-2-yl)-(2,5-dimethylfuran-3-yl)methanone?
The InChIKey is OGULXPFNKPQKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO3/c1-8-4-12(17)6-11-7-14(20-16(8)11)15(18)13-5-9(2)19-10(13)3/h4-7H,1-3H3.
What are the key properties of (5-bromo-7-methyl-1-benzofuran-2-yl)-(2,5-dimethylfuran-3-yl)methanone?
(5-bromo-7-methyl-1-benzofuran-2-yl)-(2,5-dimethylfuran-3-yl)methanone has a molecular weight of 333.18 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-7-methyl-1-benzofuran-2-yl)-(2,5-dimethylfuran-3-yl)methanone is sourced from PubChem (CID 115962562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).