4-[2-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)ethyl]phenol;hydrochloride

C18H20ClNO2 — CID 44585587

IUPAC4-[2-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)ethyl]phenol;hydrochloride
SMILESCl.Oc1ccc(CCC2=NOC(Cc3ccccc3)C2)cc1
InChIInChI=1S/C18H19NO2.ClH/c20-17-10-7-14(8-11-17)6-9-16-13-18(21-19-16)12-15-4-2-1-3-5-15;/h1-5,7-8,10-11,18,20H,6,9,12-13H2;1H
InChIKeyNQIATYIRPQAILI-UHFFFAOYSA-N
MW317.82 g/mol
LogP4.13
Rot. Bonds5

About 4-[2-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)ethyl]phenol;hydrochloride

4-[2-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)ethyl]phenol;hydrochloride (PubChem CID 44585587) has the molecular formula C18H20ClNO2 and a molecular weight of 317.82 g/mol. Its IUPAC name is 4-[2-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)ethyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-[2-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)ethyl]phenol;hydrochloride
PubChem CID44585587
Molecular FormulaC18H20ClNO2
Molecular Weight317.82 g/mol
Exact Mass317.12
IUPAC Name4-[2-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)ethyl]phenol;hydrochloride
SMILESCl.Oc1ccc(CCC2=NOC(Cc3ccccc3)C2)cc1
InChIInChI=1S/C18H19NO2.ClH/c20-17-10-7-14(8-11-17)6-9-16-13-18(21-19-16)12-15-4-2-1-3-5-15;/h1-5,7-8,10-11,18,20H,6,9,12-13H2;1H
InChIKeyNQIATYIRPQAILI-UHFFFAOYSA-N
XLogP4.13
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)ethyl]phenol;hydrochloride?
The IUPAC name of 4-[2-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)ethyl]phenol;hydrochloride (CID 44585587) is 4-[2-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)ethyl]phenol;hydrochloride.
What is the SMILES notation for 4-[2-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)ethyl]phenol;hydrochloride?
The canonical SMILES for 4-[2-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)ethyl]phenol;hydrochloride is Cl.Oc1ccc(CCC2=NOC(Cc3ccccc3)C2)cc1.
What is the InChIKey of 4-[2-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)ethyl]phenol;hydrochloride?
The InChIKey is NQIATYIRPQAILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2.ClH/c20-17-10-7-14(8-11-17)6-9-16-13-18(21-19-16)12-15-4-2-1-3-5-15;/h1-5,7-8,10-11,18,20H,6,9,12-13H2;1H.
What are the key properties of 4-[2-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)ethyl]phenol;hydrochloride?
4-[2-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)ethyl]phenol;hydrochloride has a molecular weight of 317.82 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)ethyl]phenol;hydrochloride is sourced from PubChem (CID 44585587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).