5-bromo-2,2,7-trimethyl-6-(4-methylphenyl)-3H-1-benzofuran

C18H19BrO — CID 66759547

IUPAC5-bromo-2,2,7-trimethyl-6-(4-methylphenyl)-3H-1-benzofuran
SMILESCc1ccc(-c2c(Br)cc3c(c2C)OC(C)(C)C3)cc1
InChIInChI=1S/C18H19BrO/c1-11-5-7-13(8-6-11)16-12(2)17-14(9-15(16)19)10-18(3,4)20-17/h5-9H,10H2,1-4H3
InChIKeyPTXKPIXOPWWZCR-UHFFFAOYSA-N
MW331.25 g/mol
LogP5.45
Rot. Bonds1

About 5-bromo-2,2,7-trimethyl-6-(4-methylphenyl)-3H-1-benzofuran

5-bromo-2,2,7-trimethyl-6-(4-methylphenyl)-3H-1-benzofuran (PubChem CID 66759547) has the molecular formula C18H19BrO and a molecular weight of 331.25 g/mol. Its IUPAC name is 5-bromo-2,2,7-trimethyl-6-(4-methylphenyl)-3H-1-benzofuran.

Molecular Properties

Compound Name5-bromo-2,2,7-trimethyl-6-(4-methylphenyl)-3H-1-benzofuran
PubChem CID66759547
Molecular FormulaC18H19BrO
Molecular Weight331.25 g/mol
Exact Mass330.06
IUPAC Name5-bromo-2,2,7-trimethyl-6-(4-methylphenyl)-3H-1-benzofuran
SMILESCc1ccc(-c2c(Br)cc3c(c2C)OC(C)(C)C3)cc1
InChIInChI=1S/C18H19BrO/c1-11-5-7-13(8-6-11)16-12(2)17-14(9-15(16)19)10-18(3,4)20-17/h5-9H,10H2,1-4H3
InChIKeyPTXKPIXOPWWZCR-UHFFFAOYSA-N
XLogP5.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.25
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,2,7-trimethyl-6-(4-methylphenyl)-3H-1-benzofuran?
The IUPAC name of 5-bromo-2,2,7-trimethyl-6-(4-methylphenyl)-3H-1-benzofuran (CID 66759547) is 5-bromo-2,2,7-trimethyl-6-(4-methylphenyl)-3H-1-benzofuran.
What is the SMILES notation for 5-bromo-2,2,7-trimethyl-6-(4-methylphenyl)-3H-1-benzofuran?
The canonical SMILES for 5-bromo-2,2,7-trimethyl-6-(4-methylphenyl)-3H-1-benzofuran is Cc1ccc(-c2c(Br)cc3c(c2C)OC(C)(C)C3)cc1.
What is the InChIKey of 5-bromo-2,2,7-trimethyl-6-(4-methylphenyl)-3H-1-benzofuran?
The InChIKey is PTXKPIXOPWWZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO/c1-11-5-7-13(8-6-11)16-12(2)17-14(9-15(16)19)10-18(3,4)20-17/h5-9H,10H2,1-4H3.
What are the key properties of 5-bromo-2,2,7-trimethyl-6-(4-methylphenyl)-3H-1-benzofuran?
5-bromo-2,2,7-trimethyl-6-(4-methylphenyl)-3H-1-benzofuran has a molecular weight of 331.25 g/mol, XLogP of 5.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,2,7-trimethyl-6-(4-methylphenyl)-3H-1-benzofuran is sourced from PubChem (CID 66759547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).