(3-bromo-4-methylphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone

C17H15BrO2 — CID 81471610

IUPAC(3-bromo-4-methylphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
SMILESCc1ccc(C(=O)c2ccc3c(c2)CC(C)O3)cc1Br
InChIInChI=1S/C17H15BrO2/c1-10-3-4-13(9-15(10)18)17(19)12-5-6-16-14(8-12)7-11(2)20-16/h3-6,8-9,11H,7H2,1-2H3
InChIKeyBOCAYGFOCFJJOC-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.31
Rot. Bonds2

About (3-bromo-4-methylphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone

(3-bromo-4-methylphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone (PubChem CID 81471610) has the molecular formula C17H15BrO2 and a molecular weight of 331.21 g/mol. Its IUPAC name is (3-bromo-4-methylphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4-methylphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
PubChem CID81471610
Molecular FormulaC17H15BrO2
Molecular Weight331.21 g/mol
Exact Mass330.03
IUPAC Name(3-bromo-4-methylphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
SMILESCc1ccc(C(=O)c2ccc3c(c2)CC(C)O3)cc1Br
InChIInChI=1S/C17H15BrO2/c1-10-3-4-13(9-15(10)18)17(19)12-5-6-16-14(8-12)7-11(2)20-16/h3-6,8-9,11H,7H2,1-2H3
InChIKeyBOCAYGFOCFJJOC-UHFFFAOYSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromo-3-fluorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 63491672
(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-(2,4,6-trimethylphenyl)methanone
CID 43297079
(5-bromo-4-methylthiophen-2-yl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 79981125
(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-(3-methylfuran-2-yl)methanone
CID 43463835
(4-ethylphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43297054
(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-(4-methylthiophen-3-yl)methanone
CID 79803151
(2-amino-5-methylphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 65454365
(3-chlorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43297105
(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate
CID 7106477
(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-(2,4,6-trifluorophenyl)methanone
CID 65101051
(3-methoxyphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43297098
2-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)benzoic acid
CID 43297113

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methylphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone?
The IUPAC name of (3-bromo-4-methylphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone (CID 81471610) is (3-bromo-4-methylphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone.
What is the SMILES notation for (3-bromo-4-methylphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone?
The canonical SMILES for (3-bromo-4-methylphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone is Cc1ccc(C(=O)c2ccc3c(c2)CC(C)O3)cc1Br.
What is the InChIKey of (3-bromo-4-methylphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone?
The InChIKey is BOCAYGFOCFJJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO2/c1-10-3-4-13(9-15(10)18)17(19)12-5-6-16-14(8-12)7-11(2)20-16/h3-6,8-9,11H,7H2,1-2H3.
What are the key properties of (3-bromo-4-methylphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone?
(3-bromo-4-methylphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone has a molecular weight of 331.21 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methylphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone is sourced from PubChem (CID 81471610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).