(Z)-4-[(3E,5E)-3,5-bis[(2-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobut-2-enoic acid

C23H17Cl2NO4 — CID 46927962

IUPAC(Z)-4-[(3E,5E)-3,5-bis[(2-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)N1C/C(=C\c2ccccc2Cl)C(=O)/C(=C/c2ccccc2Cl)C1
InChIInChI=1S/C23H17Cl2NO4/c24-19-7-3-1-5-15(19)11-17-13-26(21(27)9-10-22(28)29)14-18(23(17)30)12-16-6-2-4-8-20(16)25/h1-12H,13-14H2,(H,28,29)/b10-9-,17-11+,18-12+
InChIKeyABOUDPJRQGWQNW-GGDLZHBGSA-N
MW442.30 g/mol
LogP4.51
Rot. Bonds4

About (Z)-4-[(3E,5E)-3,5-bis[(2-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobut-2-enoic acid

(Z)-4-[(3E,5E)-3,5-bis[(2-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 46927962) has the molecular formula C23H17Cl2NO4 and a molecular weight of 442.30 g/mol. Its IUPAC name is (Z)-4-[(3E,5E)-3,5-bis[(2-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(3E,5E)-3,5-bis[(2-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobut-2-enoic acid
PubChem CID46927962
Molecular FormulaC23H17Cl2NO4
Molecular Weight442.30 g/mol
Exact Mass441.05
IUPAC Name(Z)-4-[(3E,5E)-3,5-bis[(2-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)N1C/C(=C\c2ccccc2Cl)C(=O)/C(=C/c2ccccc2Cl)C1
InChIInChI=1S/C23H17Cl2NO4/c24-19-7-3-1-5-15(19)11-17-13-26(21(27)9-10-22(28)29)14-18(23(17)30)12-16-6-2-4-8-20(16)25/h1-12H,13-14H2,(H,28,29)/b10-9-,17-11+,18-12+
InChIKeyABOUDPJRQGWQNW-GGDLZHBGSA-N
XLogP4.51
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.30
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (Z)-4-[(3E,5E)-3,5-bis[(2-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(3E,5E)-3,5-bis[(2-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobut-2-enoic acid (CID 46927962) is (Z)-4-[(3E,5E)-3,5-bis[(2-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(3E,5E)-3,5-bis[(2-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(3E,5E)-3,5-bis[(2-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)N1C/C(=C\c2ccccc2Cl)C(=O)/C(=C/c2ccccc2Cl)C1.
What is the InChIKey of (Z)-4-[(3E,5E)-3,5-bis[(2-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is ABOUDPJRQGWQNW-GGDLZHBGSA-N. The full InChI is InChI=1S/C23H17Cl2NO4/c24-19-7-3-1-5-15(19)11-17-13-26(21(27)9-10-22(28)29)14-18(23(17)30)12-16-6-2-4-8-20(16)25/h1-12H,13-14H2,(H,28,29)/b10-9-,17-11+,18-12+.
What are the key properties of (Z)-4-[(3E,5E)-3,5-bis[(2-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobut-2-enoic acid?
(Z)-4-[(3E,5E)-3,5-bis[(2-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 442.30 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(3E,5E)-3,5-bis[(2-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 46927962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).