5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-propan-2-ylphenoxy]pentyl]-3-methyl-1,2-oxazole

C21H28N2O3 — CID 5271227

IUPAC5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-propan-2-ylphenoxy]pentyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCOc2ccc(C3=NCCO3)cc2C(C)C)on1
InChIInChI=1S/C21H28N2O3/c1-15(2)19-14-17(21-22-10-12-25-21)8-9-20(19)24-11-6-4-5-7-18-13-16(3)23-26-18/h8-9,13-15H,4-7,10-12H2,1-3H3
InChIKeyAPTWZLHUHMDJPS-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.68
Rot. Bonds9

About 5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-propan-2-ylphenoxy]pentyl]-3-methyl-1,2-oxazole

5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-propan-2-ylphenoxy]pentyl]-3-methyl-1,2-oxazole (PubChem CID 5271227) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-propan-2-ylphenoxy]pentyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-propan-2-ylphenoxy]pentyl]-3-methyl-1,2-oxazole
PubChem CID5271227
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-propan-2-ylphenoxy]pentyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCOc2ccc(C3=NCCO3)cc2C(C)C)on1
InChIInChI=1S/C21H28N2O3/c1-15(2)19-14-17(21-22-10-12-25-21)8-9-20(19)24-11-6-4-5-7-18-13-16(3)23-26-18/h8-9,13-15H,4-7,10-12H2,1-3H3
InChIKeyAPTWZLHUHMDJPS-UHFFFAOYSA-N
XLogP4.68
TPSA56.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.68
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-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-propan-2-ylphenoxy]pentyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-propan-2-ylphenoxy]pentyl]-3-methyl-1,2-oxazole (CID 5271227) is 5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-propan-2-ylphenoxy]pentyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-propan-2-ylphenoxy]pentyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-propan-2-ylphenoxy]pentyl]-3-methyl-1,2-oxazole is Cc1cc(CCCCCOc2ccc(C3=NCCO3)cc2C(C)C)on1.
What is the InChIKey of 5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-propan-2-ylphenoxy]pentyl]-3-methyl-1,2-oxazole?
The InChIKey is APTWZLHUHMDJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-15(2)19-14-17(21-22-10-12-25-21)8-9-20(19)24-11-6-4-5-7-18-13-16(3)23-26-18/h8-9,13-15H,4-7,10-12H2,1-3H3.
What are the key properties of 5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-propan-2-ylphenoxy]pentyl]-3-methyl-1,2-oxazole?
5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-propan-2-ylphenoxy]pentyl]-3-methyl-1,2-oxazole has a molecular weight of 356.47 g/mol, XLogP of 4.68, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-propan-2-ylphenoxy]pentyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 5271227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).