(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one

C22H15Cl4NO2 — CID 5388807

IUPAC(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
SMILESC=CC(=O)N1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C22H15Cl4NO2/c1-2-21(28)27-11-15(7-13-3-5-17(23)19(25)9-13)22(29)16(12-27)8-14-4-6-18(24)20(26)10-14/h2-10H,1,11-12H2/b15-7+,16-8+
InChIKeyFBZOBWNZGBPYHT-BGPOSVGRSA-N
MW467.18 g/mol
LogP6.36
Rot. Bonds3

About (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one

(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one (PubChem CID 5388807) has the molecular formula C22H15Cl4NO2 and a molecular weight of 467.18 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
PubChem CID5388807
Molecular FormulaC22H15Cl4NO2
Molecular Weight467.18 g/mol
Exact Mass464.99
IUPAC Name(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
SMILESC=CC(=O)N1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C22H15Cl4NO2/c1-2-21(28)27-11-15(7-13-3-5-17(23)19(25)9-13)22(29)16(12-27)8-14-4-6-18(24)20(26)10-14/h2-10H,1,11-12H2/b15-7+,16-8+
InChIKeyFBZOBWNZGBPYHT-BGPOSVGRSA-N
XLogP6.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.18
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one (CID 5388807) is (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one is C=CC(=O)N1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one?
The InChIKey is FBZOBWNZGBPYHT-BGPOSVGRSA-N. The full InChI is InChI=1S/C22H15Cl4NO2/c1-2-21(28)27-11-15(7-13-3-5-17(23)19(25)9-13)22(29)16(12-27)8-14-4-6-18(24)20(26)10-14/h2-10H,1,11-12H2/b15-7+,16-8+.
What are the key properties of (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one?
(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one has a molecular weight of 467.18 g/mol, XLogP of 6.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one is sourced from PubChem (CID 5388807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).