4-[(Z)-[(5Z)-5-[(4-carboxyphenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzoic acid

C22H19NO5 — CID 92857571

IUPAC4-[(Z)-[(5Z)-5-[(4-carboxyphenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzoic acid
SMILESCN1C/C(=C/c2ccc(C(=O)O)cc2)C(=O)/C(=C\c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C22H19NO5/c1-23-12-18(10-14-2-6-16(7-3-14)21(25)26)20(24)19(13-23)11-15-4-8-17(9-5-15)22(27)28/h2-11H,12-13H2,1H3,(H,25,26)(H,27,28)/b18-10-,19-11-
InChIKeyXGQLCAXJLKEWEU-BJPQZVBLSA-N
MW377.40 g/mol
LogP3.06
Rot. Bonds4

About 4-[(Z)-[(5Z)-5-[(4-carboxyphenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzoic acid

4-[(Z)-[(5Z)-5-[(4-carboxyphenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzoic acid (PubChem CID 92857571) has the molecular formula C22H19NO5 and a molecular weight of 377.40 g/mol. Its IUPAC name is 4-[(Z)-[(5Z)-5-[(4-carboxyphenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[(5Z)-5-[(4-carboxyphenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzoic acid
PubChem CID92857571
Molecular FormulaC22H19NO5
Molecular Weight377.40 g/mol
Exact Mass377.13
IUPAC Name4-[(Z)-[(5Z)-5-[(4-carboxyphenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzoic acid
SMILESCN1C/C(=C/c2ccc(C(=O)O)cc2)C(=O)/C(=C\c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C22H19NO5/c1-23-12-18(10-14-2-6-16(7-3-14)21(25)26)20(24)19(13-23)11-15-4-8-17(9-5-15)22(27)28/h2-11H,12-13H2,1H3,(H,25,26)(H,27,28)/b18-10-,19-11-
InChIKeyXGQLCAXJLKEWEU-BJPQZVBLSA-N
XLogP3.06
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(3E,5E)-3,5-bis[(4-benzoylphenyl)methylidene]-1-methylpiperidin-4-one
CID 134096311
(3Z,5E)-3,5-dibenzylidene-1-methylpiperidin-4-one
CID 6374106
(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-methylpiperidin-4-one;hydrochloride
CID 5468195
4-[(E)-[(5Z)-5-[(4-cyanophenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 27112121
(3E,5E)-1-methyl-3,5-bis[(4-methylsulfanylphenyl)methylidene]piperidin-4-one;hydrochloride
CID 54602249
(3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-[(4-methylphenyl)methylidene]piperidin-4-one
CID 134814020
4-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]benzoic acid
CID 54600184
(3Z,5Z)-1-acetyl-3,5-dibenzylidenepiperidin-4-one
CID 92525029
(3E,5E)-3,5-bis[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1-methylpiperidin-4-one
CID 11394793
(3Z,5Z)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-one
CID 17368284
(3E,5E)-3,5-bis[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 24827558
(3Z,5Z)-3,5-bis[(4-hexoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 75409675

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(5Z)-5-[(4-carboxyphenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[(5Z)-5-[(4-carboxyphenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzoic acid (CID 92857571) is 4-[(Z)-[(5Z)-5-[(4-carboxyphenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[(5Z)-5-[(4-carboxyphenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[(5Z)-5-[(4-carboxyphenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzoic acid is CN1C/C(=C/c2ccc(C(=O)O)cc2)C(=O)/C(=C\c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[(Z)-[(5Z)-5-[(4-carboxyphenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzoic acid?
The InChIKey is XGQLCAXJLKEWEU-BJPQZVBLSA-N. The full InChI is InChI=1S/C22H19NO5/c1-23-12-18(10-14-2-6-16(7-3-14)21(25)26)20(24)19(13-23)11-15-4-8-17(9-5-15)22(27)28/h2-11H,12-13H2,1H3,(H,25,26)(H,27,28)/b18-10-,19-11-.
What are the key properties of 4-[(Z)-[(5Z)-5-[(4-carboxyphenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzoic acid?
4-[(Z)-[(5Z)-5-[(4-carboxyphenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzoic acid has a molecular weight of 377.40 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(5Z)-5-[(4-carboxyphenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzoic acid is sourced from PubChem (CID 92857571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).