(3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one

C32H32Cl2N2O3 — CID 69052760

IUPAC(3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one
SMILESCCN(CC)CCOc1ccc(C(=O)N2C/C(=C/c3ccc(Cl)cc3)C(=O)/C(=C/c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C32H32Cl2N2O3/c1-3-35(4-2)17-18-39-30-15-9-25(10-16-30)32(38)36-21-26(19-23-5-11-28(33)12-6-23)31(37)27(22-36)20-24-7-13-29(34)14-8-24/h5-16,19-20H,3-4,17-18,21-22H2,1-2H3/b26-19-,27-20+
InChIKeyHCLDAOSLFOQWGD-XWFQURHXSA-N
MW563.53 g/mol
LogP6.91
Rot. Bonds9

About (3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one

(3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one (PubChem CID 69052760) has the molecular formula C32H32Cl2N2O3 and a molecular weight of 563.53 g/mol. Its IUPAC name is (3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one.

Molecular Properties

Compound Name(3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one
PubChem CID69052760
Molecular FormulaC32H32Cl2N2O3
Molecular Weight563.53 g/mol
Exact Mass562.18
IUPAC Name(3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one
SMILESCCN(CC)CCOc1ccc(C(=O)N2C/C(=C/c3ccc(Cl)cc3)C(=O)/C(=C/c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C32H32Cl2N2O3/c1-3-35(4-2)17-18-39-30-15-9-25(10-16-30)32(38)36-21-26(19-23-5-11-28(33)12-6-23)31(37)27(22-36)20-24-7-13-29(34)14-8-24/h5-16,19-20H,3-4,17-18,21-22H2,1-2H3/b26-19-,27-20+
InChIKeyHCLDAOSLFOQWGD-XWFQURHXSA-N
XLogP6.91
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.53
LogP ≤ 56.91
H-Bond Donors ≤ 50
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

(3Z,5E)-3,5-dibenzylidene-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one
CID 69051448
(3Z,5E)-1-[4-[2-(diethylamino)ethoxy]benzoyl]-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one;hydrate;hydrochloride
CID 69057655
bis(1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one);hydrate;dihydrochloride
CID 173134512
(3Z,5E)-1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrate;hydrochloride
CID 69057809
N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[4-[2-(diethylamino)ethoxy]phenyl]benzamide
CID 171835472
2-[4-[(E)-2-(4-chlorophenyl)-1-phenylethenyl]phenoxy]-N,N-diethylethanamine
CID 71776885
(3Z,5E)-3,5-dibenzylidene-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one;hydrate;hydrochloride
CID 69053335
1-(4-chlorobenzoyl)-N-[4-[2-(diethylamino)ethoxy]phenyl]piperidine-3-carboxamide
CID 55527967
4-(4-chlorophenyl)-3-[4-[2-(diethylamino)ethoxy]phenoxy]but-3-en-2-one
CID 54410104
(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one
CID 87674533
2-[4-(4-chlorophenoxy)phenoxy]-N,N-diethylethanamine
CID 21318117
(3S)-1-[4-[2-(diethylamino)ethoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 124610415

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one?
The IUPAC name of (3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one (CID 69052760) is (3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one.
What is the SMILES notation for (3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one?
The canonical SMILES for (3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one is CCN(CC)CCOc1ccc(C(=O)N2C/C(=C/c3ccc(Cl)cc3)C(=O)/C(=C/c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of (3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one?
The InChIKey is HCLDAOSLFOQWGD-XWFQURHXSA-N. The full InChI is InChI=1S/C32H32Cl2N2O3/c1-3-35(4-2)17-18-39-30-15-9-25(10-16-30)32(38)36-21-26(19-23-5-11-28(33)12-6-23)31(37)27(22-36)20-24-7-13-29(34)14-8-24/h5-16,19-20H,3-4,17-18,21-22H2,1-2H3/b26-19-,27-20+.
What are the key properties of (3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one?
(3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one has a molecular weight of 563.53 g/mol, XLogP of 6.91, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one is sourced from PubChem (CID 69052760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).