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

C22H17Cl2NO2 — CID 45280988

IUPAC(3Z,5Z)-3,5-bis[(4-chlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
SMILESC=CC(=O)N1C/C(=C/c2ccc(Cl)cc2)C(=O)/C(=C\c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H17Cl2NO2/c1-2-21(26)25-13-17(11-15-3-7-19(23)8-4-15)22(27)18(14-25)12-16-5-9-20(24)10-6-16/h2-12H,1,13-14H2/b17-11-,18-12-
InChIKeyUANWMDUDDVNHJV-WHYMJUELSA-N
MW398.29 g/mol
LogP5.06
Rot. Bonds3

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

(3Z,5Z)-3,5-bis[(4-chlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one (PubChem CID 45280988) has the molecular formula C22H17Cl2NO2 and a molecular weight of 398.29 g/mol. Its IUPAC name is (3Z,5Z)-3,5-bis[(4-chlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one.

Molecular Properties

Compound Name(3Z,5Z)-3,5-bis[(4-chlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
PubChem CID45280988
Molecular FormulaC22H17Cl2NO2
Molecular Weight398.29 g/mol
Exact Mass397.06
IUPAC Name(3Z,5Z)-3,5-bis[(4-chlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
SMILESC=CC(=O)N1C/C(=C/c2ccc(Cl)cc2)C(=O)/C(=C\c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H17Cl2NO2/c1-2-21(26)25-13-17(11-15-3-7-19(23)8-4-15)22(27)18(14-25)12-16-5-9-20(24)10-6-16/h2-12H,1,13-14H2/b17-11-,18-12-
InChIKeyUANWMDUDDVNHJV-WHYMJUELSA-N
XLogP5.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.29
LogP ≤ 55.06
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'}

Analyze (3Z,5Z)-3,5-bis[(4-chlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-3,5-bis[(4-chlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one?
The IUPAC name of (3Z,5Z)-3,5-bis[(4-chlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one (CID 45280988) is (3Z,5Z)-3,5-bis[(4-chlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one.
What is the SMILES notation for (3Z,5Z)-3,5-bis[(4-chlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one?
The canonical SMILES for (3Z,5Z)-3,5-bis[(4-chlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one is C=CC(=O)N1C/C(=C/c2ccc(Cl)cc2)C(=O)/C(=C\c2ccc(Cl)cc2)C1.
What is the InChIKey of (3Z,5Z)-3,5-bis[(4-chlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one?
The InChIKey is UANWMDUDDVNHJV-WHYMJUELSA-N. The full InChI is InChI=1S/C22H17Cl2NO2/c1-2-21(26)25-13-17(11-15-3-7-19(23)8-4-15)22(27)18(14-25)12-16-5-9-20(24)10-6-16/h2-12H,1,13-14H2/b17-11-,18-12-.
What are the key properties of (3Z,5Z)-3,5-bis[(4-chlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one?
(3Z,5Z)-3,5-bis[(4-chlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one has a molecular weight of 398.29 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-3,5-bis[(4-chlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one is sourced from PubChem (CID 45280988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).