1-(dichloromethyl)-3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylprop-2-enoxy)phenyl]piperidine

C32H31Cl2NO2 — CID 57249304

IUPAC1-(dichloromethyl)-3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylprop-2-enoxy)phenyl]piperidine
SMILESClC(Cl)N1CCC(c2ccc(OCC=Cc3ccccc3)cc2)C(OCc2ccc3ccccc3c2)C1
InChIInChI=1S/C32H31Cl2NO2/c33-32(34)35-19-18-30(31(22-35)37-23-25-12-13-26-10-4-5-11-28(26)21-25)27-14-16-29(17-15-27)36-20-6-9-24-7-2-1-3-8-24/h1-17,21,30-32H,18-20,22-23H2
InChIKeyQLJJHHQYNOENFJ-UHFFFAOYSA-N
MW532.51 g/mol
LogP8.07
Rot. Bonds9

About 1-(dichloromethyl)-3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylprop-2-enoxy)phenyl]piperidine

1-(dichloromethyl)-3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylprop-2-enoxy)phenyl]piperidine (PubChem CID 57249304) has the molecular formula C32H31Cl2NO2 and a molecular weight of 532.51 g/mol. Its IUPAC name is 1-(dichloromethyl)-3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylprop-2-enoxy)phenyl]piperidine.

Molecular Properties

Compound Name1-(dichloromethyl)-3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylprop-2-enoxy)phenyl]piperidine
PubChem CID57249304
Molecular FormulaC32H31Cl2NO2
Molecular Weight532.51 g/mol
Exact Mass531.17
IUPAC Name1-(dichloromethyl)-3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylprop-2-enoxy)phenyl]piperidine
SMILESClC(Cl)N1CCC(c2ccc(OCC=Cc3ccccc3)cc2)C(OCc2ccc3ccccc3c2)C1
InChIInChI=1S/C32H31Cl2NO2/c33-32(34)35-19-18-30(31(22-35)37-23-25-12-13-26-10-4-5-11-28(26)21-25)27-14-16-29(17-15-27)36-20-6-9-24-7-2-1-3-8-24/h1-17,21,30-32H,18-20,22-23H2
InChIKeyQLJJHHQYNOENFJ-UHFFFAOYSA-N
XLogP8.07
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.51
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylate
CID 86604489
1-(dichloromethyl)-3-[(4-ethylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine
CID 57000015
3-[(4-methylsulfanylphenyl)methoxy]-4-[4-[(E)-3-phenylprop-2-enoxy]phenyl]piperidine-1-carboxylate
CID 22127565
[3-(naphthalen-2-ylmethoxy)-4-(4-prop-2-enoxyphenyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174387666
tert-butyl 4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 139787592
4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid
CID 22128667
3-[1-benzyl-3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenol
CID 22126774
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylsulfanylethoxy)phenyl]piperidine-1-carboxylate
CID 22128353
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine-1-carboxylic acid
CID 22126829
[(E)-3-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]prop-2-enyl] benzoate
CID 22127492
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylate
CID 22128190
4-[4-[2-(benzenesulfonyl)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 22127382

Frequently Asked Questions

What is the IUPAC name of 1-(dichloromethyl)-3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylprop-2-enoxy)phenyl]piperidine?
The IUPAC name of 1-(dichloromethyl)-3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylprop-2-enoxy)phenyl]piperidine (CID 57249304) is 1-(dichloromethyl)-3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylprop-2-enoxy)phenyl]piperidine.
What is the SMILES notation for 1-(dichloromethyl)-3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylprop-2-enoxy)phenyl]piperidine?
The canonical SMILES for 1-(dichloromethyl)-3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylprop-2-enoxy)phenyl]piperidine is ClC(Cl)N1CCC(c2ccc(OCC=Cc3ccccc3)cc2)C(OCc2ccc3ccccc3c2)C1.
What is the InChIKey of 1-(dichloromethyl)-3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylprop-2-enoxy)phenyl]piperidine?
The InChIKey is QLJJHHQYNOENFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2NO2/c33-32(34)35-19-18-30(31(22-35)37-23-25-12-13-26-10-4-5-11-28(26)21-25)27-14-16-29(17-15-27)36-20-6-9-24-7-2-1-3-8-24/h1-17,21,30-32H,18-20,22-23H2.
What are the key properties of 1-(dichloromethyl)-3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylprop-2-enoxy)phenyl]piperidine?
1-(dichloromethyl)-3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylprop-2-enoxy)phenyl]piperidine has a molecular weight of 532.51 g/mol, XLogP of 8.07, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dichloromethyl)-3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylprop-2-enoxy)phenyl]piperidine is sourced from PubChem (CID 57249304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).