4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxylic acid

C21H23Cl2NO4 — CID 69153693

IUPAC4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxylic acid
SMILESCc1cc(Cl)c(OCCOc2ccc(C3CCNCC3C(=O)O)cc2)c(Cl)c1
InChIInChI=1S/C21H23Cl2NO4/c1-13-10-18(22)20(19(23)11-13)28-9-8-27-15-4-2-14(3-5-15)16-6-7-24-12-17(16)21(25)26/h2-5,10-11,16-17,24H,6-9,12H2,1H3,(H,25,26)
InChIKeyHCVBHVJFTGFQTK-UHFFFAOYSA-N
MW424.32 g/mol
LogP4.54
Rot. Bonds7

About 4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxylic acid

4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxylic acid (PubChem CID 69153693) has the molecular formula C21H23Cl2NO4 and a molecular weight of 424.32 g/mol. Its IUPAC name is 4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxylic acid
PubChem CID69153693
Molecular FormulaC21H23Cl2NO4
Molecular Weight424.32 g/mol
Exact Mass423.10
IUPAC Name4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxylic acid
SMILESCc1cc(Cl)c(OCCOc2ccc(C3CCNCC3C(=O)O)cc2)c(Cl)c1
InChIInChI=1S/C21H23Cl2NO4/c1-13-10-18(22)20(19(23)11-13)28-9-8-27-15-4-2-14(3-5-15)16-6-7-24-12-17(16)21(25)26/h2-5,10-11,16-17,24H,6-9,12H2,1H3,(H,25,26)
InChIKeyHCVBHVJFTGFQTK-UHFFFAOYSA-N
XLogP4.54
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxylic acid
CID 67479140
(3R,4S)-N-[[2-chloro-5-[2-(ethylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide
CID 52944247
(3R,4S)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide
CID 24953518
4-[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]-2,2-dimethylbutanoic acid
CID 25118294
2-[[4-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-2-(2-methoxyethoxy)phenoxy]methyl]benzoic acid
CID 25120772
(3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-[[(1R,2R)-2-(hydroxymethyl)cyclopropyl]methoxy]-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide
CID 24953168
methyl 2-[1-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropyl]acetate
CID 25120418
cis-[2-(dimethylamino)-2-oxoethyl] (1R,2R)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylate
CID 25120063
(3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(3-methoxypropyl)-5-[[(1R,2R)-2-(methylsulfonylcarbamoyl)cyclopropyl]methoxy]phenyl]methyl]piperidine-3-carboxamide
CID 25121821
1,3-dichloro-5-methyl-2-[2-(4-methylphenoxy)ethoxy]benzene
CID 58376578
N-cyclopropyl-4-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]benzoyl]amino]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide
CID 67499995
N-cyclopropyl-4-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]benzoyl]amino]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 67499994

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxylic acid?
The IUPAC name of 4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxylic acid (CID 69153693) is 4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxylic acid?
The canonical SMILES for 4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxylic acid is Cc1cc(Cl)c(OCCOc2ccc(C3CCNCC3C(=O)O)cc2)c(Cl)c1.
What is the InChIKey of 4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxylic acid?
The InChIKey is HCVBHVJFTGFQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO4/c1-13-10-18(22)20(19(23)11-13)28-9-8-27-15-4-2-14(3-5-15)16-6-7-24-12-17(16)21(25)26/h2-5,10-11,16-17,24H,6-9,12H2,1H3,(H,25,26).
What are the key properties of 4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxylic acid?
4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxylic acid has a molecular weight of 424.32 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 69153693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).