5-(3-bromophenyl)-1,1,3,3-tetramethyl-2-benzofuran

C18H19BrO — CID 164670911

IUPAC5-(3-bromophenyl)-1,1,3,3-tetramethyl-2-benzofuran
SMILESCC1(C)OC(C)(C)c2cc(-c3cccc(Br)c3)ccc21
InChIInChI=1S/C18H19BrO/c1-17(2)15-9-8-13(11-16(15)18(3,4)20-17)12-6-5-7-14(19)10-12/h5-11H,1-4H3
InChIKeyAWJNGPCDADKIBC-UHFFFAOYSA-N
MW331.25 g/mol
LogP5.62
Rot. Bonds1

About 5-(3-bromophenyl)-1,1,3,3-tetramethyl-2-benzofuran

5-(3-bromophenyl)-1,1,3,3-tetramethyl-2-benzofuran (PubChem CID 164670911) has the molecular formula C18H19BrO and a molecular weight of 331.25 g/mol. Its IUPAC name is 5-(3-bromophenyl)-1,1,3,3-tetramethyl-2-benzofuran.

Molecular Properties

Compound Name5-(3-bromophenyl)-1,1,3,3-tetramethyl-2-benzofuran
PubChem CID164670911
Molecular FormulaC18H19BrO
Molecular Weight331.25 g/mol
Exact Mass330.06
IUPAC Name5-(3-bromophenyl)-1,1,3,3-tetramethyl-2-benzofuran
SMILESCC1(C)OC(C)(C)c2cc(-c3cccc(Br)c3)ccc21
InChIInChI=1S/C18H19BrO/c1-17(2)15-9-8-13(11-16(15)18(3,4)20-17)12-6-5-7-14(19)10-12/h5-11H,1-4H3
InChIKeyAWJNGPCDADKIBC-UHFFFAOYSA-N
XLogP5.62
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 ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,1'-Biphenyl, 3-bromo-4'-(ethoxymethyl)-
CID 3066125
6-Bromo-1,1-dimethyl-1,3-dihydro-2-benzofuran
CID 57803842
5-Bromo-1,1-dimethyl-1,3-dihydro-2-benzofuran
CID 68488208
(1S)-5-bromo-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran
CID 29922586
5-(3,5-Difluorophenyl)-1,1,3,3-tetramethyl-2-benzofuran
CID 164670912
4,5-Dibromo-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
CID 15325925
5-Bromo-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran
CID 11323819
3-(4-fluorophenyl)-6-methyl-3-(3-methylbut-3-enyl)-1H-2-benzofuran
CID 20741989
3-but-3-enyl-3-(4-fluorophenyl)-6-methyl-1H-2-benzofuran
CID 20741990
5-Bromo-1,1,3,3-tetramethyl-2-benzofuran
CID 22372470
3-[[3-bromo-5-(trifluoromethyl)phenyl]methoxymethyl]-3-prop-2-enyl-1H-2-benzofuran
CID 57691469
5-Bromo-4-(4-fluorophenyl)-1,3-dihydro-2-benzofuran
CID 70120162

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-1,1,3,3-tetramethyl-2-benzofuran?
The IUPAC name of 5-(3-bromophenyl)-1,1,3,3-tetramethyl-2-benzofuran (CID 164670911) is 5-(3-bromophenyl)-1,1,3,3-tetramethyl-2-benzofuran.
What is the SMILES notation for 5-(3-bromophenyl)-1,1,3,3-tetramethyl-2-benzofuran?
The canonical SMILES for 5-(3-bromophenyl)-1,1,3,3-tetramethyl-2-benzofuran is CC1(C)OC(C)(C)c2cc(-c3cccc(Br)c3)ccc21.
What is the InChIKey of 5-(3-bromophenyl)-1,1,3,3-tetramethyl-2-benzofuran?
The InChIKey is AWJNGPCDADKIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO/c1-17(2)15-9-8-13(11-16(15)18(3,4)20-17)12-6-5-7-14(19)10-12/h5-11H,1-4H3.
What are the key properties of 5-(3-bromophenyl)-1,1,3,3-tetramethyl-2-benzofuran?
5-(3-bromophenyl)-1,1,3,3-tetramethyl-2-benzofuran has a molecular weight of 331.25 g/mol, XLogP of 5.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-1,1,3,3-tetramethyl-2-benzofuran is sourced from PubChem (CID 164670911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).