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

C22H22ClNO — CID 44585993

IUPAC5-(naphthalen-1-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole;hydrochloride
SMILESCl.c1ccc(CCC2=NOC(Cc3cccc4ccccc34)C2)cc1
InChIInChI=1S/C22H21NO.ClH/c1-2-7-17(8-3-1)13-14-20-16-21(24-23-20)15-19-11-6-10-18-9-4-5-12-22(18)19;/h1-12,21H,13-16H2;1H
InChIKeyKUKJJTJHRIMOIQ-UHFFFAOYSA-N
MW351.88 g/mol
LogP5.58
Rot. Bonds5

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

5-(naphthalen-1-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole;hydrochloride (PubChem CID 44585993) has the molecular formula C22H22ClNO and a molecular weight of 351.88 g/mol. Its IUPAC name is 5-(naphthalen-1-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name5-(naphthalen-1-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole;hydrochloride
PubChem CID44585993
Molecular FormulaC22H22ClNO
Molecular Weight351.88 g/mol
Exact Mass351.14
IUPAC Name5-(naphthalen-1-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole;hydrochloride
SMILESCl.c1ccc(CCC2=NOC(Cc3cccc4ccccc34)C2)cc1
InChIInChI=1S/C22H21NO.ClH/c1-2-7-17(8-3-1)13-14-20-16-21(24-23-20)15-19-11-6-10-18-9-4-5-12-22(18)19;/h1-12,21H,13-16H2;1H
InChIKeyKUKJJTJHRIMOIQ-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-1-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole;hydrochloride?
The IUPAC name of 5-(naphthalen-1-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole;hydrochloride (CID 44585993) is 5-(naphthalen-1-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole;hydrochloride.
What is the SMILES notation for 5-(naphthalen-1-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole;hydrochloride?
The canonical SMILES for 5-(naphthalen-1-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole;hydrochloride is Cl.c1ccc(CCC2=NOC(Cc3cccc4ccccc34)C2)cc1.
What is the InChIKey of 5-(naphthalen-1-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole;hydrochloride?
The InChIKey is KUKJJTJHRIMOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO.ClH/c1-2-7-17(8-3-1)13-14-20-16-21(24-23-20)15-19-11-6-10-18-9-4-5-12-22(18)19;/h1-12,21H,13-16H2;1H.
What are the key properties of 5-(naphthalen-1-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole;hydrochloride?
5-(naphthalen-1-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-1-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole;hydrochloride is sourced from PubChem (CID 44585993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).