(5-bromo-2-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone

C18H17BrO2 — CID 107293289

IUPAC(5-bromo-2-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
SMILESCc1ccc(Br)cc1C(=O)c1ccc2c(c1)C(C)(C)CO2
InChIInChI=1S/C18H17BrO2/c1-11-4-6-13(19)9-14(11)17(20)12-5-7-16-15(8-12)18(2,3)10-21-16/h4-9H,10H2,1-3H3
InChIKeyHGRIZCGVOZZCGD-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.66
Rot. Bonds2

About (5-bromo-2-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone

(5-bromo-2-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone (PubChem CID 107293289) has the molecular formula C18H17BrO2 and a molecular weight of 345.24 g/mol. Its IUPAC name is (5-bromo-2-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
PubChem CID107293289
Molecular FormulaC18H17BrO2
Molecular Weight345.24 g/mol
Exact Mass344.04
IUPAC Name(5-bromo-2-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
SMILESCc1ccc(Br)cc1C(=O)c1ccc2c(c1)C(C)(C)CO2
InChIInChI=1S/C18H17BrO2/c1-11-4-6-13(19)9-14(11)17(20)12-5-7-16-15(8-12)18(2,3)10-21-16/h4-9H,10H2,1-3H3
InChIKeyHGRIZCGVOZZCGD-UHFFFAOYSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
CID 107293324
(3-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
CID 107293240
(3,3-dimethyl-2H-1-benzofuran-5-yl)-(3-fluoro-4-methylphenyl)methanone
CID 107293306
(3-amino-5-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
CID 107294587
methyl 2-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoacetate
CID 107293835
(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 43629621
(5-bromo-2-methylphenyl)-(3,4-diethylphenyl)methanone
CID 115481807
(5-bromo-2-methylphenyl)-(4-tert-butylphenyl)methanone
CID 65306382
4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 107293372
(5-bromo-2-methylphenyl)-(4-ethylphenyl)methanone
CID 65306723
(2-amino-5-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 82696905
(3,3-dimethyl-2H-1-benzofuran-5-yl)-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methanone
CID 164629598

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone?
The IUPAC name of (5-bromo-2-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone (CID 107293289) is (5-bromo-2-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone.
What is the SMILES notation for (5-bromo-2-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone?
The canonical SMILES for (5-bromo-2-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone is Cc1ccc(Br)cc1C(=O)c1ccc2c(c1)C(C)(C)CO2.
What is the InChIKey of (5-bromo-2-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone?
The InChIKey is HGRIZCGVOZZCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO2/c1-11-4-6-13(19)9-14(11)17(20)12-5-7-16-15(8-12)18(2,3)10-21-16/h4-9H,10H2,1-3H3.
What are the key properties of (5-bromo-2-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone?
(5-bromo-2-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone has a molecular weight of 345.24 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone is sourced from PubChem (CID 107293289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).