3-methyl-5-[7-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-1,2-oxazole

C21H28N2O3 — CID 1790

IUPAC3-methyl-5-[7-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-1,2-oxazole
SMILESCc1cc(CCCCCCCOc2ccc(C3=NC(C)CO3)cc2)on1
InChIInChI=1S/C21H28N2O3/c1-16-14-20(26-23-16)8-6-4-3-5-7-13-24-19-11-9-18(10-12-19)21-22-17(2)15-25-21/h9-12,14,17H,3-8,13,15H2,1-2H3
InChIKeyNEAZMARKCJKUMF-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.72
Rot. Bonds10

About 3-methyl-5-[7-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-1,2-oxazole

3-methyl-5-[7-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-1,2-oxazole (PubChem CID 1790) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 3-methyl-5-[7-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-5-[7-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-1,2-oxazole
PubChem CID1790
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name3-methyl-5-[7-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-1,2-oxazole
SMILESCc1cc(CCCCCCCOc2ccc(C3=NC(C)CO3)cc2)on1
InChIInChI=1S/C21H28N2O3/c1-16-14-20(26-23-16)8-6-4-3-5-7-13-24-19-11-9-18(10-12-19)21-22-17(2)15-25-21/h9-12,14,17H,3-8,13,15H2,1-2H3
InChIKeyNEAZMARKCJKUMF-UHFFFAOYSA-N
XLogP4.72
TPSA56.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.72
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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Related Compounds

Disoxaril
CID 55717
Win 52035
CID 1786
5-(5-(2-Chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-methylisoxazole
CID 1788
Win 56291
CID 129539
Win 54954
CID 441048
Win 56590
CID 3082640
Isoxazole, 5-(4-methoxyphenyl)-3-phenyl-
CID 279122
3-methyl-5-(7-(4-((4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy)heptyl)-1,2-oxazole
CID 5272139
5-(5-(4-(5-Hydro-4-methyl-2-oxazolyl)phenoxy)pentyl)-3-methyl isoxazole
CID 5289566
4-[5-(4-ethoxyphenyl)isoxazol-3-yl]-N-(3-methoxypropyl)butanamide
CID 3242918
3-Methyl-5-[5-[4-(4-methyl-4,5-dihydrooxazol-2-yl)phenoxy]pentyl]isoxazole
CID 1787
Compound III(S)
CID 441049

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[7-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-1,2-oxazole?
The IUPAC name of 3-methyl-5-[7-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-1,2-oxazole (CID 1790) is 3-methyl-5-[7-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-1,2-oxazole.
What is the SMILES notation for 3-methyl-5-[7-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-1,2-oxazole?
The canonical SMILES for 3-methyl-5-[7-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-1,2-oxazole is Cc1cc(CCCCCCCOc2ccc(C3=NC(C)CO3)cc2)on1.
What is the InChIKey of 3-methyl-5-[7-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-1,2-oxazole?
The InChIKey is NEAZMARKCJKUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-16-14-20(26-23-16)8-6-4-3-5-7-13-24-19-11-9-18(10-12-19)21-22-17(2)15-25-21/h9-12,14,17H,3-8,13,15H2,1-2H3.
What are the key properties of 3-methyl-5-[7-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-1,2-oxazole?
3-methyl-5-[7-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-1,2-oxazole has a molecular weight of 356.47 g/mol, XLogP of 4.72, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[7-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-1,2-oxazole is sourced from PubChem (CID 1790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).