1-(6-bromo-1,3-benzodioxol-5-yl)-3-phenylprop-2-yn-1-one;1-(2,6-dibromophenyl)-3-phenylprop-2-yn-1-one

C31H17Br3O4 — CID 162740013

IUPAC1-(6-bromo-1,3-benzodioxol-5-yl)-3-phenylprop-2-yn-1-one;1-(2,6-dibromophenyl)-3-phenylprop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)c1c(Br)cccc1Br.O=C(C#Cc1ccccc1)c1cc2c(cc1Br)OCO2
InChIInChI=1S/C16H9BrO3.C15H8Br2O/c17-13-9-16-15(19-10-20-16)8-12(13)14(18)7-6-11-4-2-1-3-5-11;16-12-7-4-8-13(17)15(12)14(18)10-9-11-5-2-1-3-6-11/h1-5,8-9H,10H2;1-8H
InChIKeyWOJWQSHCWZSREF-UHFFFAOYSA-N
MW693.19 g/mol
LogP7.86
Rot. Bonds2

About 1-(6-bromo-1,3-benzodioxol-5-yl)-3-phenylprop-2-yn-1-one;1-(2,6-dibromophenyl)-3-phenylprop-2-yn-1-one

1-(6-bromo-1,3-benzodioxol-5-yl)-3-phenylprop-2-yn-1-one;1-(2,6-dibromophenyl)-3-phenylprop-2-yn-1-one (PubChem CID 162740013) has the molecular formula C31H17Br3O4 and a molecular weight of 693.19 g/mol. Its IUPAC name is 1-(6-bromo-1,3-benzodioxol-5-yl)-3-phenylprop-2-yn-1-one;1-(2,6-dibromophenyl)-3-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name1-(6-bromo-1,3-benzodioxol-5-yl)-3-phenylprop-2-yn-1-one;1-(2,6-dibromophenyl)-3-phenylprop-2-yn-1-one
PubChem CID162740013
Molecular FormulaC31H17Br3O4
Molecular Weight693.19 g/mol
Exact Mass689.87
IUPAC Name1-(6-bromo-1,3-benzodioxol-5-yl)-3-phenylprop-2-yn-1-one;1-(2,6-dibromophenyl)-3-phenylprop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)c1c(Br)cccc1Br.O=C(C#Cc1ccccc1)c1cc2c(cc1Br)OCO2
InChIInChI=1S/C16H9BrO3.C15H8Br2O/c17-13-9-16-15(19-10-20-16)8-12(13)14(18)7-6-11-4-2-1-3-5-11;16-12-7-4-8-13(17)15(12)14(18)10-9-11-5-2-1-3-6-11/h1-5,8-9H,10H2;1-8H
InChIKeyWOJWQSHCWZSREF-UHFFFAOYSA-N
XLogP7.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.19
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(6-bromo-1,3-benzodioxol-5-yl)-3-phenylprop-2-yn-1-one;1-(2,6-dibromophenyl)-3-phenylprop-2-yn-1-one?
The IUPAC name of 1-(6-bromo-1,3-benzodioxol-5-yl)-3-phenylprop-2-yn-1-one;1-(2,6-dibromophenyl)-3-phenylprop-2-yn-1-one (CID 162740013) is 1-(6-bromo-1,3-benzodioxol-5-yl)-3-phenylprop-2-yn-1-one;1-(2,6-dibromophenyl)-3-phenylprop-2-yn-1-one.
What is the SMILES notation for 1-(6-bromo-1,3-benzodioxol-5-yl)-3-phenylprop-2-yn-1-one;1-(2,6-dibromophenyl)-3-phenylprop-2-yn-1-one?
The canonical SMILES for 1-(6-bromo-1,3-benzodioxol-5-yl)-3-phenylprop-2-yn-1-one;1-(2,6-dibromophenyl)-3-phenylprop-2-yn-1-one is O=C(C#Cc1ccccc1)c1c(Br)cccc1Br.O=C(C#Cc1ccccc1)c1cc2c(cc1Br)OCO2.
What is the InChIKey of 1-(6-bromo-1,3-benzodioxol-5-yl)-3-phenylprop-2-yn-1-one;1-(2,6-dibromophenyl)-3-phenylprop-2-yn-1-one?
The InChIKey is WOJWQSHCWZSREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrO3.C15H8Br2O/c17-13-9-16-15(19-10-20-16)8-12(13)14(18)7-6-11-4-2-1-3-5-11;16-12-7-4-8-13(17)15(12)14(18)10-9-11-5-2-1-3-6-11/h1-5,8-9H,10H2;1-8H.
What are the key properties of 1-(6-bromo-1,3-benzodioxol-5-yl)-3-phenylprop-2-yn-1-one;1-(2,6-dibromophenyl)-3-phenylprop-2-yn-1-one?
1-(6-bromo-1,3-benzodioxol-5-yl)-3-phenylprop-2-yn-1-one;1-(2,6-dibromophenyl)-3-phenylprop-2-yn-1-one has a molecular weight of 693.19 g/mol, XLogP of 7.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1,3-benzodioxol-5-yl)-3-phenylprop-2-yn-1-one;1-(2,6-dibromophenyl)-3-phenylprop-2-yn-1-one is sourced from PubChem (CID 162740013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).