4-[2-(3,4-dichlorophenoxy)ethyl]-1-[(E)-3-phenylprop-2-enyl]piperidine;oxalic acid

C24H27Cl2NO5 — CID 70054801

IUPAC4-[2-(3,4-dichlorophenoxy)ethyl]-1-[(E)-3-phenylprop-2-enyl]piperidine;oxalic acid
SMILESClc1ccc(OCCC2CCN(C/C=C/c3ccccc3)CC2)cc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C22H25Cl2NO.C2H2O4/c23-21-9-8-20(17-22(21)24)26-16-12-19-10-14-25(15-11-19)13-4-7-18-5-2-1-3-6-18;3-1(4)2(5)6/h1-9,17,19H,10-16H2;(H,3,4)(H,5,6)/b7-4+;
InChIKeyWLAANLRXJJRQBZ-KQGICBIGSA-N
MW480.39 g/mol
LogP5.34
Rot. Bonds7

About 4-[2-(3,4-dichlorophenoxy)ethyl]-1-[(E)-3-phenylprop-2-enyl]piperidine;oxalic acid

4-[2-(3,4-dichlorophenoxy)ethyl]-1-[(E)-3-phenylprop-2-enyl]piperidine;oxalic acid (PubChem CID 70054801) has the molecular formula C24H27Cl2NO5 and a molecular weight of 480.39 g/mol. Its IUPAC name is 4-[2-(3,4-dichlorophenoxy)ethyl]-1-[(E)-3-phenylprop-2-enyl]piperidine;oxalic acid.

Molecular Properties

Compound Name4-[2-(3,4-dichlorophenoxy)ethyl]-1-[(E)-3-phenylprop-2-enyl]piperidine;oxalic acid
PubChem CID70054801
Molecular FormulaC24H27Cl2NO5
Molecular Weight480.39 g/mol
Exact Mass479.13
IUPAC Name4-[2-(3,4-dichlorophenoxy)ethyl]-1-[(E)-3-phenylprop-2-enyl]piperidine;oxalic acid
SMILESClc1ccc(OCCC2CCN(C/C=C/c3ccccc3)CC2)cc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C22H25Cl2NO.C2H2O4/c23-21-9-8-20(17-22(21)24)26-16-12-19-10-14-25(15-11-19)13-4-7-18-5-2-1-3-6-18;3-1(4)2(5)6/h1-9,17,19H,10-16H2;(H,3,4)(H,5,6)/b7-4+;
InChIKeyWLAANLRXJJRQBZ-KQGICBIGSA-N
XLogP5.34
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.39
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4-[2-(3,4-dichlorophenoxy)ethyl]-1-[(E)-3-phenylprop-2-enyl]piperidine;oxalic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-(2-dibenzofuran-2-yloxyethyl)-1-[(E)-3-phenylprop-2-enyl]piperidine
CID 18621602
3-[1-(3-phenylprop-2-enyl)piperidin-4-yl]propanoic acid
CID 76937513
1-[(3,4-dichlorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid
CID 163327107
4-[2-(3,4-dichlorophenoxy)ethyl]-1-(5-piperidin-1-ylpentyl)piperidine
CID 57295773
(3,4-dichlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 1221734
N-benzhydryl-2-[1-[(E)-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enyl]piperidin-4-yl]acetamide
CID 10076291
1-benzyl-4-(3-phenylprop-2-enyl)piperazine;oxalic acid
CID 171151283
[1-(3-phenylprop-2-enyl)piperidin-4-yl]methanamine
CID 76923183
1-[(E)-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]piperidine-4-carboxylic acid;hydrochloride
CID 66852517
(E)-N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-3-phenylprop-2-en-1-amine
CID 141026984
4-[2-(1-benzylpiperidin-4-yl)ethoxy]benzoic acid;but-2-enedioic acid
CID 67812960
oxalic acid;1-phenyl-4-(3-phenylprop-2-enyl)piperazine
CID 171151210

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dichlorophenoxy)ethyl]-1-[(E)-3-phenylprop-2-enyl]piperidine;oxalic acid?
The IUPAC name of 4-[2-(3,4-dichlorophenoxy)ethyl]-1-[(E)-3-phenylprop-2-enyl]piperidine;oxalic acid (CID 70054801) is 4-[2-(3,4-dichlorophenoxy)ethyl]-1-[(E)-3-phenylprop-2-enyl]piperidine;oxalic acid.
What is the SMILES notation for 4-[2-(3,4-dichlorophenoxy)ethyl]-1-[(E)-3-phenylprop-2-enyl]piperidine;oxalic acid?
The canonical SMILES for 4-[2-(3,4-dichlorophenoxy)ethyl]-1-[(E)-3-phenylprop-2-enyl]piperidine;oxalic acid is Clc1ccc(OCCC2CCN(C/C=C/c3ccccc3)CC2)cc1Cl.O=C(O)C(=O)O.
What is the InChIKey of 4-[2-(3,4-dichlorophenoxy)ethyl]-1-[(E)-3-phenylprop-2-enyl]piperidine;oxalic acid?
The InChIKey is WLAANLRXJJRQBZ-KQGICBIGSA-N. The full InChI is InChI=1S/C22H25Cl2NO.C2H2O4/c23-21-9-8-20(17-22(21)24)26-16-12-19-10-14-25(15-11-19)13-4-7-18-5-2-1-3-6-18;3-1(4)2(5)6/h1-9,17,19H,10-16H2;(H,3,4)(H,5,6)/b7-4+;.
What are the key properties of 4-[2-(3,4-dichlorophenoxy)ethyl]-1-[(E)-3-phenylprop-2-enyl]piperidine;oxalic acid?
4-[2-(3,4-dichlorophenoxy)ethyl]-1-[(E)-3-phenylprop-2-enyl]piperidine;oxalic acid has a molecular weight of 480.39 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dichlorophenoxy)ethyl]-1-[(E)-3-phenylprop-2-enyl]piperidine;oxalic acid is sourced from PubChem (CID 70054801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).