5-(naphthalen-2-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole;hydrochloride

C22H22ClNO — CID 44585994

IUPAC5-(naphthalen-2-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole;hydrochloride
SMILESCl.c1ccc(CCC2=NOC(Cc3ccc4ccccc4c3)C2)cc1
InChIInChI=1S/C22H21NO.ClH/c1-2-6-17(7-3-1)11-13-21-16-22(24-23-21)15-18-10-12-19-8-4-5-9-20(19)14-18;/h1-10,12,14,22H,11,13,15-16H2;1H
InChIKeyYNLHPNAFNPSYFS-UHFFFAOYSA-N
MW351.88 g/mol
LogP5.58
Rot. Bonds5

About 5-(naphthalen-2-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole;hydrochloride

5-(naphthalen-2-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole;hydrochloride (PubChem CID 44585994) has the molecular formula C22H22ClNO and a molecular weight of 351.88 g/mol. Its IUPAC name is 5-(naphthalen-2-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name5-(naphthalen-2-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole;hydrochloride
PubChem CID44585994
Molecular FormulaC22H22ClNO
Molecular Weight351.88 g/mol
Exact Mass351.14
IUPAC Name5-(naphthalen-2-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole;hydrochloride
SMILESCl.c1ccc(CCC2=NOC(Cc3ccc4ccccc4c3)C2)cc1
InChIInChI=1S/C22H21NO.ClH/c1-2-6-17(7-3-1)11-13-21-16-22(24-23-21)15-18-10-12-19-8-4-5-9-20(19)14-18;/h1-10,12,14,22H,11,13,15-16H2;1H
InChIKeyYNLHPNAFNPSYFS-UHFFFAOYSA-N
XLogP5.58
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.88
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(naphthalen-2-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole;hydrochloride?
The IUPAC name of 5-(naphthalen-2-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole;hydrochloride (CID 44585994) is 5-(naphthalen-2-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole;hydrochloride.
What is the SMILES notation for 5-(naphthalen-2-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole;hydrochloride?
The canonical SMILES for 5-(naphthalen-2-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole;hydrochloride is Cl.c1ccc(CCC2=NOC(Cc3ccc4ccccc4c3)C2)cc1.
What is the InChIKey of 5-(naphthalen-2-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole;hydrochloride?
The InChIKey is YNLHPNAFNPSYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO.ClH/c1-2-6-17(7-3-1)11-13-21-16-22(24-23-21)15-18-10-12-19-8-4-5-9-20(19)14-18;/h1-10,12,14,22H,11,13,15-16H2;1H.
What are the key properties of 5-(naphthalen-2-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole;hydrochloride?
5-(naphthalen-2-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole;hydrochloride has a molecular weight of 351.88 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(naphthalen-2-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole;hydrochloride is sourced from PubChem (CID 44585994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).