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

C23H19Cl2NO4 — CID 177480128

IUPAC4-[(3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1C/C(=C/c2ccccc2Cl)C(=O)/C(=C/c2ccccc2Cl)C1
InChIInChI=1S/C23H19Cl2NO4/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/h1-8,11-12H,9-10,13-14H2,(H,28,29)/b17-11-,18-12+
InChIKeyJOWBKOZUSZBKSU-MJZABRMRSA-N
MW444.31 g/mol
LogP4.74
Rot. Bonds5

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

4-[(3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobutanoic acid (PubChem CID 177480128) has the molecular formula C23H19Cl2NO4 and a molecular weight of 444.31 g/mol. Its IUPAC name is 4-[(3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobutanoic acid
PubChem CID177480128
Molecular FormulaC23H19Cl2NO4
Molecular Weight444.31 g/mol
Exact Mass443.07
IUPAC Name4-[(3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1C/C(=C/c2ccccc2Cl)C(=O)/C(=C/c2ccccc2Cl)C1
InChIInChI=1S/C23H19Cl2NO4/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/h1-8,11-12H,9-10,13-14H2,(H,28,29)/b17-11-,18-12+
InChIKeyJOWBKOZUSZBKSU-MJZABRMRSA-N
XLogP4.74
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.31
LogP ≤ 54.74
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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Related Compounds

3,5-bis[(2-chlorophenyl)methylidene]-1-methylpiperidin-4-one
CID 1109367
(2Z,5E)-2,5-bis[(2-chlorophenyl)methylidene]cyclopentan-1-one
CID 20834767
(2Z,7Z)-2,7-bis[(2-chlorophenyl)methylidene]cycloheptan-1-one
CID 98105115
(2E,6E)-2,6-bis[(2-chlorophenyl)methylidene]-4-phenylcyclohexan-1-one
CID 24938432
(3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
CID 2391418
(3Z,5Z)-1-acetyl-3,5-dibenzylidenepiperidin-4-one
CID 92525029
2,4-bis[(2-chlorophenyl)methylidene]thiolan-3-one
CID 2799503
(2E)-2-[(2-chlorophenyl)methylidene]-3H-inden-1-one
CID 2305460
(3E,5E)-3,5-dibenzylidene-1-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carbonyl]benzoyl]piperidin-4-one
CID 70685306
1-acetyl-3,5-dibenzylidenepiperidin-4-one;N-methylmethanamine
CID 67567619
(3E,5E)-3-[(4-chloro-2-fluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(2-fluoro-4-methylphenyl)methylidene]piperidin-4-one
CID 163986724
4-(3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid
CID 66083698

Frequently Asked Questions

What is the IUPAC name of 4-[(3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobutanoic acid (CID 177480128) is 4-[(3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1C/C(=C/c2ccccc2Cl)C(=O)/C(=C/c2ccccc2Cl)C1.
What is the InChIKey of 4-[(3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobutanoic acid?
The InChIKey is JOWBKOZUSZBKSU-MJZABRMRSA-N. The full InChI is InChI=1S/C23H19Cl2NO4/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/h1-8,11-12H,9-10,13-14H2,(H,28,29)/b17-11-,18-12+.
What are the key properties of 4-[(3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobutanoic acid?
4-[(3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobutanoic acid has a molecular weight of 444.31 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 177480128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).