2-bromobenzaldehyde;(E)-4-(2-bromophenyl)but-3-en-2-one;2-fluorobenzaldehyde;(E)-4-(2-fluorophenyl)but-3-en-2-one;2-iodobenzaldehyde;(E)-4-(2-iodophenyl)but-3-en-2-one;tris(propan-2-one)

C60H60Br2F2I2O9 — CID 158601026

IUPAC2-bromobenzaldehyde;(E)-4-(2-bromophenyl)but-3-en-2-one;2-fluorobenzaldehyde;(E)-4-(2-fluorophenyl)but-3-en-2-one;2-iodobenzaldehyde;(E)-4-(2-iodophenyl)but-3-en-2-one;tris(propan-2-one)
SMILESCC(=O)/C=C/c1ccccc1Br.CC(=O)/C=C/c1ccccc1F.CC(=O)/C=C/c1ccccc1I.CC(C)=O.CC(C)=O.CC(C)=O.O=Cc1ccccc1Br.O=Cc1ccccc1F.O=Cc1ccccc1I
InChIInChI=1S/C10H9BrO.C10H9FO.C10H9IO.C7H5BrO.C7H5FO.C7H5IO.3C3H6O/c3*1-8(12)6-7-9-4-2-3-5-10(9)11;3*8-7-4-2-1-3-6(7)5-9;3*1-3(2)4/h3*2-7H,1H3;3*1-5H;3*1-2H3/b3*7-6+;;;;;;
InChIKeyHVQFVDZQTLJRSR-VMUKKNMJSA-N
MW1376.74 g/mol
LogP16.16
Rot. Bonds9

About 2-bromobenzaldehyde;(E)-4-(2-bromophenyl)but-3-en-2-one;2-fluorobenzaldehyde;(E)-4-(2-fluorophenyl)but-3-en-2-one;2-iodobenzaldehyde;(E)-4-(2-iodophenyl)but-3-en-2-one;tris(propan-2-one)

2-bromobenzaldehyde;(E)-4-(2-bromophenyl)but-3-en-2-one;2-fluorobenzaldehyde;(E)-4-(2-fluorophenyl)but-3-en-2-one;2-iodobenzaldehyde;(E)-4-(2-iodophenyl)but-3-en-2-one;tris(propan-2-one) (PubChem CID 158601026) has the molecular formula C60H60Br2F2I2O9 and a molecular weight of 1376.74 g/mol. Its IUPAC name is 2-bromobenzaldehyde;(E)-4-(2-bromophenyl)but-3-en-2-one;2-fluorobenzaldehyde;(E)-4-(2-fluorophenyl)but-3-en-2-one;2-iodobenzaldehyde;(E)-4-(2-iodophenyl)but-3-en-2-one;tris(propan-2-one).

Molecular Properties

Compound Name2-bromobenzaldehyde;(E)-4-(2-bromophenyl)but-3-en-2-one;2-fluorobenzaldehyde;(E)-4-(2-fluorophenyl)but-3-en-2-one;2-iodobenzaldehyde;(E)-4-(2-iodophenyl)but-3-en-2-one;tris(propan-2-one)
PubChem CID158601026
Molecular FormulaC60H60Br2F2I2O9
Molecular Weight1376.74 g/mol
Exact Mass1374.07
IUPAC Name2-bromobenzaldehyde;(E)-4-(2-bromophenyl)but-3-en-2-one;2-fluorobenzaldehyde;(E)-4-(2-fluorophenyl)but-3-en-2-one;2-iodobenzaldehyde;(E)-4-(2-iodophenyl)but-3-en-2-one;tris(propan-2-one)
SMILESCC(=O)/C=C/c1ccccc1Br.CC(=O)/C=C/c1ccccc1F.CC(=O)/C=C/c1ccccc1I.CC(C)=O.CC(C)=O.CC(C)=O.O=Cc1ccccc1Br.O=Cc1ccccc1F.O=Cc1ccccc1I
InChIInChI=1S/C10H9BrO.C10H9FO.C10H9IO.C7H5BrO.C7H5FO.C7H5IO.3C3H6O/c3*1-8(12)6-7-9-4-2-3-5-10(9)11;3*8-7-4-2-1-3-6(7)5-9;3*1-3(2)4/h3*2-7H,1H3;3*1-5H;3*1-2H3/b3*7-6+;;;;;;
InChIKeyHVQFVDZQTLJRSR-VMUKKNMJSA-N
XLogP16.16
TPSA153.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001376.74
LogP ≤ 516.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromobenzaldehyde;(E)-4-(2-bromophenyl)but-3-en-2-one;2-fluorobenzaldehyde;(E)-4-(2-fluorophenyl)but-3-en-2-one;2-iodobenzaldehyde;(E)-4-(2-iodophenyl)but-3-en-2-one;tris(propan-2-one)?
The IUPAC name of 2-bromobenzaldehyde;(E)-4-(2-bromophenyl)but-3-en-2-one;2-fluorobenzaldehyde;(E)-4-(2-fluorophenyl)but-3-en-2-one;2-iodobenzaldehyde;(E)-4-(2-iodophenyl)but-3-en-2-one;tris(propan-2-one) (CID 158601026) is 2-bromobenzaldehyde;(E)-4-(2-bromophenyl)but-3-en-2-one;2-fluorobenzaldehyde;(E)-4-(2-fluorophenyl)but-3-en-2-one;2-iodobenzaldehyde;(E)-4-(2-iodophenyl)but-3-en-2-one;tris(propan-2-one).
What is the SMILES notation for 2-bromobenzaldehyde;(E)-4-(2-bromophenyl)but-3-en-2-one;2-fluorobenzaldehyde;(E)-4-(2-fluorophenyl)but-3-en-2-one;2-iodobenzaldehyde;(E)-4-(2-iodophenyl)but-3-en-2-one;tris(propan-2-one)?
The canonical SMILES for 2-bromobenzaldehyde;(E)-4-(2-bromophenyl)but-3-en-2-one;2-fluorobenzaldehyde;(E)-4-(2-fluorophenyl)but-3-en-2-one;2-iodobenzaldehyde;(E)-4-(2-iodophenyl)but-3-en-2-one;tris(propan-2-one) is CC(=O)/C=C/c1ccccc1Br.CC(=O)/C=C/c1ccccc1F.CC(=O)/C=C/c1ccccc1I.CC(C)=O.CC(C)=O.CC(C)=O.O=Cc1ccccc1Br.O=Cc1ccccc1F.O=Cc1ccccc1I.
What is the InChIKey of 2-bromobenzaldehyde;(E)-4-(2-bromophenyl)but-3-en-2-one;2-fluorobenzaldehyde;(E)-4-(2-fluorophenyl)but-3-en-2-one;2-iodobenzaldehyde;(E)-4-(2-iodophenyl)but-3-en-2-one;tris(propan-2-one)?
The InChIKey is HVQFVDZQTLJRSR-VMUKKNMJSA-N. The full InChI is InChI=1S/C10H9BrO.C10H9FO.C10H9IO.C7H5BrO.C7H5FO.C7H5IO.3C3H6O/c3*1-8(12)6-7-9-4-2-3-5-10(9)11;3*8-7-4-2-1-3-6(7)5-9;3*1-3(2)4/h3*2-7H,1H3;3*1-5H;3*1-2H3/b3*7-6+;;;;;;.
What are the key properties of 2-bromobenzaldehyde;(E)-4-(2-bromophenyl)but-3-en-2-one;2-fluorobenzaldehyde;(E)-4-(2-fluorophenyl)but-3-en-2-one;2-iodobenzaldehyde;(E)-4-(2-iodophenyl)but-3-en-2-one;tris(propan-2-one)?
2-bromobenzaldehyde;(E)-4-(2-bromophenyl)but-3-en-2-one;2-fluorobenzaldehyde;(E)-4-(2-fluorophenyl)but-3-en-2-one;2-iodobenzaldehyde;(E)-4-(2-iodophenyl)but-3-en-2-one;tris(propan-2-one) has a molecular weight of 1376.74 g/mol, XLogP of 16.16, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromobenzaldehyde;(E)-4-(2-bromophenyl)but-3-en-2-one;2-fluorobenzaldehyde;(E)-4-(2-fluorophenyl)but-3-en-2-one;2-iodobenzaldehyde;(E)-4-(2-iodophenyl)but-3-en-2-one;tris(propan-2-one) is sourced from PubChem (CID 158601026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).