(2E)-3,4,5,5-tetrachloro-2-phenylpenta-2,4-dienal

C11H6Cl4O — CID 12619839

IUPAC(2E)-3,4,5,5-tetrachloro-2-phenylpenta-2,4-dienal
SMILESO=C/C(=C(/Cl)C(Cl)=C(Cl)Cl)c1ccccc1
InChIInChI=1S/C11H6Cl4O/c12-9(10(13)11(14)15)8(6-16)7-4-2-1-3-5-7/h1-6H/b9-8-
InChIKeyBSLAJKVWSSIUKS-HJWRWDBZSA-N
MW295.98 g/mol
LogP4.72
Rot. Bonds3

About (2E)-3,4,5,5-tetrachloro-2-phenylpenta-2,4-dienal

(2E)-3,4,5,5-tetrachloro-2-phenylpenta-2,4-dienal (PubChem CID 12619839) has the molecular formula C11H6Cl4O and a molecular weight of 295.98 g/mol. Its IUPAC name is (2E)-3,4,5,5-tetrachloro-2-phenylpenta-2,4-dienal.

Molecular Properties

Compound Name(2E)-3,4,5,5-tetrachloro-2-phenylpenta-2,4-dienal
PubChem CID12619839
Molecular FormulaC11H6Cl4O
Molecular Weight295.98 g/mol
Exact Mass293.92
IUPAC Name(2E)-3,4,5,5-tetrachloro-2-phenylpenta-2,4-dienal
SMILESO=C/C(=C(/Cl)C(Cl)=C(Cl)Cl)c1ccccc1
InChIInChI=1S/C11H6Cl4O/c12-9(10(13)11(14)15)8(6-16)7-4-2-1-3-5-7/h1-6H/b9-8-
InChIKeyBSLAJKVWSSIUKS-HJWRWDBZSA-N
XLogP4.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.98
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2E)-3,4,5,5-tetrachloro-2-phenylpenta-2,4-dienal?
The IUPAC name of (2E)-3,4,5,5-tetrachloro-2-phenylpenta-2,4-dienal (CID 12619839) is (2E)-3,4,5,5-tetrachloro-2-phenylpenta-2,4-dienal.
What is the SMILES notation for (2E)-3,4,5,5-tetrachloro-2-phenylpenta-2,4-dienal?
The canonical SMILES for (2E)-3,4,5,5-tetrachloro-2-phenylpenta-2,4-dienal is O=C/C(=C(/Cl)C(Cl)=C(Cl)Cl)c1ccccc1.
What is the InChIKey of (2E)-3,4,5,5-tetrachloro-2-phenylpenta-2,4-dienal?
The InChIKey is BSLAJKVWSSIUKS-HJWRWDBZSA-N. The full InChI is InChI=1S/C11H6Cl4O/c12-9(10(13)11(14)15)8(6-16)7-4-2-1-3-5-7/h1-6H/b9-8-.
What are the key properties of (2E)-3,4,5,5-tetrachloro-2-phenylpenta-2,4-dienal?
(2E)-3,4,5,5-tetrachloro-2-phenylpenta-2,4-dienal has a molecular weight of 295.98 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3,4,5,5-tetrachloro-2-phenylpenta-2,4-dienal is sourced from PubChem (CID 12619839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).