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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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).