5-[4-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]butyl]-3-methyl-1,2-oxazole

C17H19ClN2O3 — CID 5271216

IUPAC5-[4-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]butyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCOc2ccc(C3=NCCO3)cc2Cl)on1
InChIInChI=1S/C17H19ClN2O3/c1-12-10-14(23-20-12)4-2-3-8-21-16-6-5-13(11-15(16)18)17-19-7-9-22-17/h5-6,10-11H,2-4,7-9H2,1H3
InChIKeyNYPJBNNOELNMOI-UHFFFAOYSA-N
MW334.80 g/mol
LogP3.81
Rot. Bonds7

About 5-[4-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]butyl]-3-methyl-1,2-oxazole

5-[4-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]butyl]-3-methyl-1,2-oxazole (PubChem CID 5271216) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is 5-[4-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]butyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[4-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]butyl]-3-methyl-1,2-oxazole
PubChem CID5271216
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Name5-[4-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]butyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCOc2ccc(C3=NCCO3)cc2Cl)on1
InChIInChI=1S/C17H19ClN2O3/c1-12-10-14(23-20-12)4-2-3-8-21-16-6-5-13(11-15(16)18)17-19-7-9-22-17/h5-6,10-11H,2-4,7-9H2,1H3
InChIKeyNYPJBNNOELNMOI-UHFFFAOYSA-N
XLogP3.81
TPSA56.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]butyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[4-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]butyl]-3-methyl-1,2-oxazole (CID 5271216) is 5-[4-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]butyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[4-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]butyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[4-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]butyl]-3-methyl-1,2-oxazole is Cc1cc(CCCCOc2ccc(C3=NCCO3)cc2Cl)on1.
What is the InChIKey of 5-[4-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]butyl]-3-methyl-1,2-oxazole?
The InChIKey is NYPJBNNOELNMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c1-12-10-14(23-20-12)4-2-3-8-21-16-6-5-13(11-15(16)18)17-19-7-9-22-17/h5-6,10-11H,2-4,7-9H2,1H3.
What are the key properties of 5-[4-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]butyl]-3-methyl-1,2-oxazole?
5-[4-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]butyl]-3-methyl-1,2-oxazole has a molecular weight of 334.80 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]butyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 5271216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).