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

C18H15BrO2 — CID 114726267

IUPAC(4-bromo-3,5-dimethylphenyl)-(7-methyl-1-benzofuran-2-yl)methanone
SMILESCc1cc(C(=O)c2cc3cccc(C)c3o2)cc(C)c1Br
InChIInChI=1S/C18H15BrO2/c1-10-5-4-6-13-9-15(21-18(10)13)17(20)14-7-11(2)16(19)12(3)8-14/h4-9H,1-3H3
InChIKeyLLEDKLPJYBLOJQ-UHFFFAOYSA-N
MW343.22 g/mol
LogP5.35
Rot. Bonds2

About (4-bromo-3,5-dimethylphenyl)-(7-methyl-1-benzofuran-2-yl)methanone

(4-bromo-3,5-dimethylphenyl)-(7-methyl-1-benzofuran-2-yl)methanone (PubChem CID 114726267) has the molecular formula C18H15BrO2 and a molecular weight of 343.22 g/mol. Its IUPAC name is (4-bromo-3,5-dimethylphenyl)-(7-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name(4-bromo-3,5-dimethylphenyl)-(7-methyl-1-benzofuran-2-yl)methanone
PubChem CID114726267
Molecular FormulaC18H15BrO2
Molecular Weight343.22 g/mol
Exact Mass342.03
IUPAC Name(4-bromo-3,5-dimethylphenyl)-(7-methyl-1-benzofuran-2-yl)methanone
SMILESCc1cc(C(=O)c2cc3cccc(C)c3o2)cc(C)c1Br
InChIInChI=1S/C18H15BrO2/c1-10-5-4-6-13-9-15(21-18(10)13)17(20)14-7-11(2)16(19)12(3)8-14/h4-9H,1-3H3
InChIKeyLLEDKLPJYBLOJQ-UHFFFAOYSA-N
XLogP5.35
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.22
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(7-methyl-1-benzofuran-2-yl)-(2-methylphenyl)methanone
CID 112614517
(4-iodophenyl)-(7-methyl-1-benzofuran-2-yl)methanone
CID 115808386
[4-(aminomethyl)phenyl]-(7-methyl-1-benzofuran-2-yl)methanone
CID 114736158
(4-methoxyphenyl)-(7-methyl-1-benzofuran-2-yl)methanone
CID 54103779
(3-bromo-2-fluorophenyl)-(7-methyl-1-benzofuran-2-yl)methanone
CID 107957391
1-(7-methyl-1-benzofuran-2-yl)ethanone
CID 14468440
(7-methyl-1-benzofuran-2-yl)-(2,4,5-trimethylfuran-3-yl)methanone
CID 115808396
(7-methyl-1-benzofuran-2-yl)-(2,3,4-trifluorophenyl)methanone
CID 115808342
2-(4-bromophenyl)-1-(7-methyl-1-benzofuran-2-yl)ethanone
CID 114724990
(2-methoxy-5-methylphenyl)-(7-methyl-1-benzofuran-2-yl)methanone
CID 115957340
(3-bromo-4-methylphenyl)-(7-fluoro-1-benzofuran-2-yl)methanone
CID 115809878
(4-bromophenyl)-(7-chloro-1-benzofuran-2-yl)methanone
CID 112614525

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3,5-dimethylphenyl)-(7-methyl-1-benzofuran-2-yl)methanone?
The IUPAC name of (4-bromo-3,5-dimethylphenyl)-(7-methyl-1-benzofuran-2-yl)methanone (CID 114726267) is (4-bromo-3,5-dimethylphenyl)-(7-methyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for (4-bromo-3,5-dimethylphenyl)-(7-methyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for (4-bromo-3,5-dimethylphenyl)-(7-methyl-1-benzofuran-2-yl)methanone is Cc1cc(C(=O)c2cc3cccc(C)c3o2)cc(C)c1Br.
What is the InChIKey of (4-bromo-3,5-dimethylphenyl)-(7-methyl-1-benzofuran-2-yl)methanone?
The InChIKey is LLEDKLPJYBLOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrO2/c1-10-5-4-6-13-9-15(21-18(10)13)17(20)14-7-11(2)16(19)12(3)8-14/h4-9H,1-3H3.
What are the key properties of (4-bromo-3,5-dimethylphenyl)-(7-methyl-1-benzofuran-2-yl)methanone?
(4-bromo-3,5-dimethylphenyl)-(7-methyl-1-benzofuran-2-yl)methanone has a molecular weight of 343.22 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3,5-dimethylphenyl)-(7-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 114726267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).