(E)-4-(2,6-dichlorophenyl)-3-methyl-1-(2,4,5-trichloro-3-pyridinyl)but-2-en-1-one

C16H10Cl5NO — CID 159439161

IUPAC(E)-4-(2,6-dichlorophenyl)-3-methyl-1-(2,4,5-trichloro-3-pyridinyl)but-2-en-1-one
SMILESC/C(=C\C(=O)c1c(Cl)ncc(Cl)c1Cl)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C16H10Cl5NO/c1-8(5-9-10(17)3-2-4-11(9)18)6-13(23)14-15(20)12(19)7-22-16(14)21/h2-4,6-7H,5H2,1H3/b8-6+
InChIKeyLRYJQZBECGJBNH-SOFGYWHQSA-N
MW409.53 g/mol
LogP6.72
Rot. Bonds4

About (E)-4-(2,6-dichlorophenyl)-3-methyl-1-(2,4,5-trichloro-3-pyridinyl)but-2-en-1-one

(E)-4-(2,6-dichlorophenyl)-3-methyl-1-(2,4,5-trichloro-3-pyridinyl)but-2-en-1-one (PubChem CID 159439161) has the molecular formula C16H10Cl5NO and a molecular weight of 409.53 g/mol. Its IUPAC name is (E)-4-(2,6-dichlorophenyl)-3-methyl-1-(2,4,5-trichloro-3-pyridinyl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(2,6-dichlorophenyl)-3-methyl-1-(2,4,5-trichloro-3-pyridinyl)but-2-en-1-one
PubChem CID159439161
Molecular FormulaC16H10Cl5NO
Molecular Weight409.53 g/mol
Exact Mass406.92
IUPAC Name(E)-4-(2,6-dichlorophenyl)-3-methyl-1-(2,4,5-trichloro-3-pyridinyl)but-2-en-1-one
SMILESC/C(=C\C(=O)c1c(Cl)ncc(Cl)c1Cl)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C16H10Cl5NO/c1-8(5-9-10(17)3-2-4-11(9)18)6-13(23)14-15(20)12(19)7-22-16(14)21/h2-4,6-7H,5H2,1H3/b8-6+
InChIKeyLRYJQZBECGJBNH-SOFGYWHQSA-N
XLogP6.72
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,6-dichlorophenyl)-3-methyl-1-(2,4,5-trichloro-3-pyridinyl)but-2-en-1-one?
The IUPAC name of (E)-4-(2,6-dichlorophenyl)-3-methyl-1-(2,4,5-trichloro-3-pyridinyl)but-2-en-1-one (CID 159439161) is (E)-4-(2,6-dichlorophenyl)-3-methyl-1-(2,4,5-trichloro-3-pyridinyl)but-2-en-1-one.
What is the SMILES notation for (E)-4-(2,6-dichlorophenyl)-3-methyl-1-(2,4,5-trichloro-3-pyridinyl)but-2-en-1-one?
The canonical SMILES for (E)-4-(2,6-dichlorophenyl)-3-methyl-1-(2,4,5-trichloro-3-pyridinyl)but-2-en-1-one is C/C(=C\C(=O)c1c(Cl)ncc(Cl)c1Cl)Cc1c(Cl)cccc1Cl.
What is the InChIKey of (E)-4-(2,6-dichlorophenyl)-3-methyl-1-(2,4,5-trichloro-3-pyridinyl)but-2-en-1-one?
The InChIKey is LRYJQZBECGJBNH-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H10Cl5NO/c1-8(5-9-10(17)3-2-4-11(9)18)6-13(23)14-15(20)12(19)7-22-16(14)21/h2-4,6-7H,5H2,1H3/b8-6+.
What are the key properties of (E)-4-(2,6-dichlorophenyl)-3-methyl-1-(2,4,5-trichloro-3-pyridinyl)but-2-en-1-one?
(E)-4-(2,6-dichlorophenyl)-3-methyl-1-(2,4,5-trichloro-3-pyridinyl)but-2-en-1-one has a molecular weight of 409.53 g/mol, XLogP of 6.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,6-dichlorophenyl)-3-methyl-1-(2,4,5-trichloro-3-pyridinyl)but-2-en-1-one is sourced from PubChem (CID 159439161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).