4-bromo-2-[(E)-2-chloroprop-1-enyl]-3-ethenyl-7,7a-dihydro-1-benzofuran

C13H12BrClO — CID 170193342

IUPAC4-bromo-2-[(E)-2-chloroprop-1-enyl]-3-ethenyl-7,7a-dihydro-1-benzofuran
SMILESC=CC1=C(/C=C(\C)Cl)OC2CC=CC(Br)=C12
InChIInChI=1S/C13H12BrClO/c1-3-9-12(7-8(2)15)16-11-6-4-5-10(14)13(9)11/h3-5,7,11H,1,6H2,2H3/b8-7+
InChIKeyGLCFNZHHINEDGG-BQYQJAHWSA-N
MW299.60 g/mol
LogP4.58
Rot. Bonds2

About 4-bromo-2-[(E)-2-chloroprop-1-enyl]-3-ethenyl-7,7a-dihydro-1-benzofuran

4-bromo-2-[(E)-2-chloroprop-1-enyl]-3-ethenyl-7,7a-dihydro-1-benzofuran (PubChem CID 170193342) has the molecular formula C13H12BrClO and a molecular weight of 299.60 g/mol. Its IUPAC name is 4-bromo-2-[(E)-2-chloroprop-1-enyl]-3-ethenyl-7,7a-dihydro-1-benzofuran.

Molecular Properties

Compound Name4-bromo-2-[(E)-2-chloroprop-1-enyl]-3-ethenyl-7,7a-dihydro-1-benzofuran
PubChem CID170193342
Molecular FormulaC13H12BrClO
Molecular Weight299.60 g/mol
Exact Mass297.98
IUPAC Name4-bromo-2-[(E)-2-chloroprop-1-enyl]-3-ethenyl-7,7a-dihydro-1-benzofuran
SMILESC=CC1=C(/C=C(\C)Cl)OC2CC=CC(Br)=C12
InChIInChI=1S/C13H12BrClO/c1-3-9-12(7-8(2)15)16-11-6-4-5-10(14)13(9)11/h3-5,7,11H,1,6H2,2H3/b8-7+
InChIKeyGLCFNZHHINEDGG-BQYQJAHWSA-N
XLogP4.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.60
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(E)-2-chloroprop-1-enyl]-3-ethenyl-7,7a-dihydro-1-benzofuran?
The IUPAC name of 4-bromo-2-[(E)-2-chloroprop-1-enyl]-3-ethenyl-7,7a-dihydro-1-benzofuran (CID 170193342) is 4-bromo-2-[(E)-2-chloroprop-1-enyl]-3-ethenyl-7,7a-dihydro-1-benzofuran.
What is the SMILES notation for 4-bromo-2-[(E)-2-chloroprop-1-enyl]-3-ethenyl-7,7a-dihydro-1-benzofuran?
The canonical SMILES for 4-bromo-2-[(E)-2-chloroprop-1-enyl]-3-ethenyl-7,7a-dihydro-1-benzofuran is C=CC1=C(/C=C(\C)Cl)OC2CC=CC(Br)=C12.
What is the InChIKey of 4-bromo-2-[(E)-2-chloroprop-1-enyl]-3-ethenyl-7,7a-dihydro-1-benzofuran?
The InChIKey is GLCFNZHHINEDGG-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H12BrClO/c1-3-9-12(7-8(2)15)16-11-6-4-5-10(14)13(9)11/h3-5,7,11H,1,6H2,2H3/b8-7+.
What are the key properties of 4-bromo-2-[(E)-2-chloroprop-1-enyl]-3-ethenyl-7,7a-dihydro-1-benzofuran?
4-bromo-2-[(E)-2-chloroprop-1-enyl]-3-ethenyl-7,7a-dihydro-1-benzofuran has a molecular weight of 299.60 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(E)-2-chloroprop-1-enyl]-3-ethenyl-7,7a-dihydro-1-benzofuran is sourced from PubChem (CID 170193342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).