2-[(E)-1-bromo-2-chloroethenyl]-3-ethynyl-6-propyl-1-benzofuran

C15H12BrClO — CID 156510196

IUPAC2-[(E)-1-bromo-2-chloroethenyl]-3-ethynyl-6-propyl-1-benzofuran
SMILESC#Cc1c(/C(Br)=C\Cl)oc2cc(CCC)ccc12
InChIInChI=1S/C15H12BrClO/c1-3-5-10-6-7-12-11(4-2)15(13(16)9-17)18-14(12)8-10/h2,6-9H,3,5H2,1H3/b13-9+
InChIKeyIPFQHQCJZOOGJX-UKTHLTGXSA-N
MW323.62 g/mol
LogP5.30
Rot. Bonds3

About 2-[(E)-1-bromo-2-chloroethenyl]-3-ethynyl-6-propyl-1-benzofuran

2-[(E)-1-bromo-2-chloroethenyl]-3-ethynyl-6-propyl-1-benzofuran (PubChem CID 156510196) has the molecular formula C15H12BrClO and a molecular weight of 323.62 g/mol. Its IUPAC name is 2-[(E)-1-bromo-2-chloroethenyl]-3-ethynyl-6-propyl-1-benzofuran.

Molecular Properties

Compound Name2-[(E)-1-bromo-2-chloroethenyl]-3-ethynyl-6-propyl-1-benzofuran
PubChem CID156510196
Molecular FormulaC15H12BrClO
Molecular Weight323.62 g/mol
Exact Mass321.98
IUPAC Name2-[(E)-1-bromo-2-chloroethenyl]-3-ethynyl-6-propyl-1-benzofuran
SMILESC#Cc1c(/C(Br)=C\Cl)oc2cc(CCC)ccc12
InChIInChI=1S/C15H12BrClO/c1-3-5-10-6-7-12-11(4-2)15(13(16)9-17)18-14(12)8-10/h2,6-9H,3,5H2,1H3/b13-9+
InChIKeyIPFQHQCJZOOGJX-UKTHLTGXSA-N
XLogP5.30
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.62
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-bromo-2-chloroethenyl]-3-ethynyl-6-propyl-1-benzofuran?
The IUPAC name of 2-[(E)-1-bromo-2-chloroethenyl]-3-ethynyl-6-propyl-1-benzofuran (CID 156510196) is 2-[(E)-1-bromo-2-chloroethenyl]-3-ethynyl-6-propyl-1-benzofuran.
What is the SMILES notation for 2-[(E)-1-bromo-2-chloroethenyl]-3-ethynyl-6-propyl-1-benzofuran?
The canonical SMILES for 2-[(E)-1-bromo-2-chloroethenyl]-3-ethynyl-6-propyl-1-benzofuran is C#Cc1c(/C(Br)=C\Cl)oc2cc(CCC)ccc12.
What is the InChIKey of 2-[(E)-1-bromo-2-chloroethenyl]-3-ethynyl-6-propyl-1-benzofuran?
The InChIKey is IPFQHQCJZOOGJX-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H12BrClO/c1-3-5-10-6-7-12-11(4-2)15(13(16)9-17)18-14(12)8-10/h2,6-9H,3,5H2,1H3/b13-9+.
What are the key properties of 2-[(E)-1-bromo-2-chloroethenyl]-3-ethynyl-6-propyl-1-benzofuran?
2-[(E)-1-bromo-2-chloroethenyl]-3-ethynyl-6-propyl-1-benzofuran has a molecular weight of 323.62 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-bromo-2-chloroethenyl]-3-ethynyl-6-propyl-1-benzofuran is sourced from PubChem (CID 156510196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).