6-bromo-3-cyclohexa-2,4-dien-1-yl-2-phenyl-1-benzofuran

C20H15BrO — CID 70904894

IUPAC6-bromo-3-cyclohexa-2,4-dien-1-yl-2-phenyl-1-benzofuran
SMILESBrc1ccc2c(C3C=CC=CC3)c(-c3ccccc3)oc2c1
InChIInChI=1S/C20H15BrO/c21-16-11-12-17-18(13-16)22-20(15-9-5-2-6-10-15)19(17)14-7-3-1-4-8-14/h1-7,9-14H,8H2
InChIKeyQHYJSHMYXBGTOH-UHFFFAOYSA-N
MW351.24 g/mol
LogP6.46
Rot. Bonds2

About 6-bromo-3-cyclohexa-2,4-dien-1-yl-2-phenyl-1-benzofuran

6-bromo-3-cyclohexa-2,4-dien-1-yl-2-phenyl-1-benzofuran (PubChem CID 70904894) has the molecular formula C20H15BrO and a molecular weight of 351.24 g/mol. Its IUPAC name is 6-bromo-3-cyclohexa-2,4-dien-1-yl-2-phenyl-1-benzofuran.

Molecular Properties

Compound Name6-bromo-3-cyclohexa-2,4-dien-1-yl-2-phenyl-1-benzofuran
PubChem CID70904894
Molecular FormulaC20H15BrO
Molecular Weight351.24 g/mol
Exact Mass350.03
IUPAC Name6-bromo-3-cyclohexa-2,4-dien-1-yl-2-phenyl-1-benzofuran
SMILESBrc1ccc2c(C3C=CC=CC3)c(-c3ccccc3)oc2c1
InChIInChI=1S/C20H15BrO/c21-16-11-12-17-18(13-16)22-20(15-9-5-2-6-10-15)19(17)14-7-3-1-4-8-14/h1-7,9-14H,8H2
InChIKeyQHYJSHMYXBGTOH-UHFFFAOYSA-N
XLogP6.46
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.24
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-cyclohexa-2,4-dien-1-yl-2-phenyl-1-benzofuran?
The IUPAC name of 6-bromo-3-cyclohexa-2,4-dien-1-yl-2-phenyl-1-benzofuran (CID 70904894) is 6-bromo-3-cyclohexa-2,4-dien-1-yl-2-phenyl-1-benzofuran.
What is the SMILES notation for 6-bromo-3-cyclohexa-2,4-dien-1-yl-2-phenyl-1-benzofuran?
The canonical SMILES for 6-bromo-3-cyclohexa-2,4-dien-1-yl-2-phenyl-1-benzofuran is Brc1ccc2c(C3C=CC=CC3)c(-c3ccccc3)oc2c1.
What is the InChIKey of 6-bromo-3-cyclohexa-2,4-dien-1-yl-2-phenyl-1-benzofuran?
The InChIKey is QHYJSHMYXBGTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrO/c21-16-11-12-17-18(13-16)22-20(15-9-5-2-6-10-15)19(17)14-7-3-1-4-8-14/h1-7,9-14H,8H2.
What are the key properties of 6-bromo-3-cyclohexa-2,4-dien-1-yl-2-phenyl-1-benzofuran?
6-bromo-3-cyclohexa-2,4-dien-1-yl-2-phenyl-1-benzofuran has a molecular weight of 351.24 g/mol, XLogP of 6.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-cyclohexa-2,4-dien-1-yl-2-phenyl-1-benzofuran is sourced from PubChem (CID 70904894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).