5-[(2,4-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol;hydrochloride

C28H32Cl3NO4 — CID 22127981

IUPAC5-[(2,4-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol;hydrochloride
SMILESCl.OC1CNCC(OCc2ccc(Cl)cc2Cl)C1c1ccc(OCCCOCc2ccccc2)cc1
InChIInChI=1S/C28H31Cl2NO4.ClH/c29-23-10-7-22(25(30)15-23)19-35-27-17-31-16-26(32)28(27)21-8-11-24(12-9-21)34-14-4-13-33-18-20-5-2-1-3-6-20;/h1-3,5-12,15,26-28,31-32H,4,13-14,16-19H2;1H
InChIKeyOVESNAKVKHOAHI-UHFFFAOYSA-N
MW552.93 g/mol
LogP6.03
Rot. Bonds11

About 5-[(2,4-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol;hydrochloride

5-[(2,4-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol;hydrochloride (PubChem CID 22127981) has the molecular formula C28H32Cl3NO4 and a molecular weight of 552.93 g/mol. Its IUPAC name is 5-[(2,4-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol;hydrochloride.

Molecular Properties

Compound Name5-[(2,4-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol;hydrochloride
PubChem CID22127981
Molecular FormulaC28H32Cl3NO4
Molecular Weight552.93 g/mol
Exact Mass551.14
IUPAC Name5-[(2,4-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol;hydrochloride
SMILESCl.OC1CNCC(OCc2ccc(Cl)cc2Cl)C1c1ccc(OCCCOCc2ccccc2)cc1
InChIInChI=1S/C28H31Cl2NO4.ClH/c29-23-10-7-22(25(30)15-23)19-35-27-17-31-16-26(32)28(27)21-8-11-24(12-9-21)34-14-4-13-33-18-20-5-2-1-3-6-20;/h1-3,5-12,15,26-28,31-32H,4,13-14,16-19H2;1H
InChIKeyOVESNAKVKHOAHI-UHFFFAOYSA-N
XLogP6.03
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.93
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(3,5-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol;hydrochloride
CID 22127768
5-[(3-chloro-2-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol
CID 22126606
5-[(4-methylsulfanylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol
CID 22126831
4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol
CID 70091294
(3S,4S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-ol
CID 69102029
(3S,4R,5R)-3-(methoxymethyl)-5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine
CID 57217168
6-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol;hydrochloride
CID 22128155
3-[(2-bromo-5-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine;hydrochloride
CID 22128778
3,5-bis[(3,5-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22128250
dichloromethane;3-[(2,5-dimethylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine;hydrobromide
CID 159869403
(3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine
CID 100967467
7-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol;hydrochloride
CID 22126300

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol;hydrochloride?
The IUPAC name of 5-[(2,4-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol;hydrochloride (CID 22127981) is 5-[(2,4-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol;hydrochloride.
What is the SMILES notation for 5-[(2,4-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol;hydrochloride?
The canonical SMILES for 5-[(2,4-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol;hydrochloride is Cl.OC1CNCC(OCc2ccc(Cl)cc2Cl)C1c1ccc(OCCCOCc2ccccc2)cc1.
What is the InChIKey of 5-[(2,4-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol;hydrochloride?
The InChIKey is OVESNAKVKHOAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2NO4.ClH/c29-23-10-7-22(25(30)15-23)19-35-27-17-31-16-26(32)28(27)21-8-11-24(12-9-21)34-14-4-13-33-18-20-5-2-1-3-6-20;/h1-3,5-12,15,26-28,31-32H,4,13-14,16-19H2;1H.
What are the key properties of 5-[(2,4-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol;hydrochloride?
5-[(2,4-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol;hydrochloride has a molecular weight of 552.93 g/mol, XLogP of 6.03, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol;hydrochloride is sourced from PubChem (CID 22127981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).