3-bromo-6-chloro-9-propan-2-ylbenzo[f][1]benzofuran

C15H12BrClO — CID 176753834

IUPAC3-bromo-6-chloro-9-propan-2-ylbenzo[f][1]benzofuran
SMILESCC(C)c1c2ccc(Cl)cc2cc2c(Br)coc12
InChIInChI=1S/C15H12BrClO/c1-8(2)14-11-4-3-10(17)5-9(11)6-12-13(16)7-18-15(12)14/h3-8H,1-2H3
InChIKeyWRTMFQBWGRKBQL-UHFFFAOYSA-N
MW323.62 g/mol
LogP6.13
Rot. Bonds1

About 3-bromo-6-chloro-9-propan-2-ylbenzo[f][1]benzofuran

3-bromo-6-chloro-9-propan-2-ylbenzo[f][1]benzofuran (PubChem CID 176753834) has the molecular formula C15H12BrClO and a molecular weight of 323.62 g/mol. Its IUPAC name is 3-bromo-6-chloro-9-propan-2-ylbenzo[f][1]benzofuran.

Molecular Properties

Compound Name3-bromo-6-chloro-9-propan-2-ylbenzo[f][1]benzofuran
PubChem CID176753834
Molecular FormulaC15H12BrClO
Molecular Weight323.62 g/mol
Exact Mass321.98
IUPAC Name3-bromo-6-chloro-9-propan-2-ylbenzo[f][1]benzofuran
SMILESCC(C)c1c2ccc(Cl)cc2cc2c(Br)coc12
InChIInChI=1S/C15H12BrClO/c1-8(2)14-11-4-3-10(17)5-9(11)6-12-13(16)7-18-15(12)14/h3-8H,1-2H3
InChIKeyWRTMFQBWGRKBQL-UHFFFAOYSA-N
XLogP6.13
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.62
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-chloro-9-propan-2-ylbenzo[f][1]benzofuran?
The IUPAC name of 3-bromo-6-chloro-9-propan-2-ylbenzo[f][1]benzofuran (CID 176753834) is 3-bromo-6-chloro-9-propan-2-ylbenzo[f][1]benzofuran.
What is the SMILES notation for 3-bromo-6-chloro-9-propan-2-ylbenzo[f][1]benzofuran?
The canonical SMILES for 3-bromo-6-chloro-9-propan-2-ylbenzo[f][1]benzofuran is CC(C)c1c2ccc(Cl)cc2cc2c(Br)coc12.
What is the InChIKey of 3-bromo-6-chloro-9-propan-2-ylbenzo[f][1]benzofuran?
The InChIKey is WRTMFQBWGRKBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClO/c1-8(2)14-11-4-3-10(17)5-9(11)6-12-13(16)7-18-15(12)14/h3-8H,1-2H3.
What are the key properties of 3-bromo-6-chloro-9-propan-2-ylbenzo[f][1]benzofuran?
3-bromo-6-chloro-9-propan-2-ylbenzo[f][1]benzofuran has a molecular weight of 323.62 g/mol, XLogP of 6.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-chloro-9-propan-2-ylbenzo[f][1]benzofuran is sourced from PubChem (CID 176753834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).