3-methyl-5-[7-(4-propan-2-ylphenoxy)heptyl]-1,2-oxazole

C20H29NO2 — CID 5271201

IUPAC3-methyl-5-[7-(4-propan-2-ylphenoxy)heptyl]-1,2-oxazole
SMILESCc1cc(CCCCCCCOc2ccc(C(C)C)cc2)on1
InChIInChI=1S/C20H29NO2/c1-16(2)18-10-12-19(13-11-18)22-14-8-6-4-5-7-9-20-15-17(3)21-23-20/h10-13,15-16H,4-9,14H2,1-3H3
InChIKeyYPSLLFXDBGQZSG-UHFFFAOYSA-N
MW315.46 g/mol
LogP5.68
Rot. Bonds10

About 3-methyl-5-[7-(4-propan-2-ylphenoxy)heptyl]-1,2-oxazole

3-methyl-5-[7-(4-propan-2-ylphenoxy)heptyl]-1,2-oxazole (PubChem CID 5271201) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 3-methyl-5-[7-(4-propan-2-ylphenoxy)heptyl]-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-5-[7-(4-propan-2-ylphenoxy)heptyl]-1,2-oxazole
PubChem CID5271201
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name3-methyl-5-[7-(4-propan-2-ylphenoxy)heptyl]-1,2-oxazole
SMILESCc1cc(CCCCCCCOc2ccc(C(C)C)cc2)on1
InChIInChI=1S/C20H29NO2/c1-16(2)18-10-12-19(13-11-18)22-14-8-6-4-5-7-9-20-15-17(3)21-23-20/h10-13,15-16H,4-9,14H2,1-3H3
InChIKeyYPSLLFXDBGQZSG-UHFFFAOYSA-N
XLogP5.68
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.46
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
Win 56590
CID 3082640
Isoxazole, 5-(4-methoxyphenyl)-3-phenyl-
CID 279122
Isoxazole, 5-(7-(4-(4,5-dihydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3-methyl-
CID 1790
Isoxazole, 5-(5-(4-(4,5-dihydro-2-oxazolyl)-2-methylphenoxy)pentyl)-3-methyl-
CID 5271219
Isoxazole, 5-(5-(4-(4,5-dihydro-2-oxazolyl)-2-(trifluoromethyl)phenoxy)pentyl)-3-methyl-
CID 5271225
Isoxazole, 5-(5-(4-(4,5-dihydro-2-oxazolyl)-2-ethylphenoxy)pentyl)-3-methyl-
CID 5271226
Isoxazole, 5-(5-(4-(4,5-dihydro-2-oxazolyl)-2-methoxyphenoxy)pentyl)-3-methyl-
CID 5271230
Isoxazole, 5-(5-(4-(4,5-dihydro-2-oxazolyl)-2-(2-propenyl)phenoxy)pentyl)-3-methyl-
CID 5271231
Ethanone, 1-(5-(4,5-dihydro-2-oxazolyl)-2-((5-(3-methyl-5-isoxazolyl)pentyl)oxy)phenyl)-
CID 5271232
Isoxazole, 5-(5-(2-(difluoromethyl)-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-methyl-
CID 5271235

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[7-(4-propan-2-ylphenoxy)heptyl]-1,2-oxazole?
The IUPAC name of 3-methyl-5-[7-(4-propan-2-ylphenoxy)heptyl]-1,2-oxazole (CID 5271201) is 3-methyl-5-[7-(4-propan-2-ylphenoxy)heptyl]-1,2-oxazole.
What is the SMILES notation for 3-methyl-5-[7-(4-propan-2-ylphenoxy)heptyl]-1,2-oxazole?
The canonical SMILES for 3-methyl-5-[7-(4-propan-2-ylphenoxy)heptyl]-1,2-oxazole is Cc1cc(CCCCCCCOc2ccc(C(C)C)cc2)on1.
What is the InChIKey of 3-methyl-5-[7-(4-propan-2-ylphenoxy)heptyl]-1,2-oxazole?
The InChIKey is YPSLLFXDBGQZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2/c1-16(2)18-10-12-19(13-11-18)22-14-8-6-4-5-7-9-20-15-17(3)21-23-20/h10-13,15-16H,4-9,14H2,1-3H3.
What are the key properties of 3-methyl-5-[7-(4-propan-2-ylphenoxy)heptyl]-1,2-oxazole?
3-methyl-5-[7-(4-propan-2-ylphenoxy)heptyl]-1,2-oxazole has a molecular weight of 315.46 g/mol, XLogP of 5.68, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[7-(4-propan-2-ylphenoxy)heptyl]-1,2-oxazole is sourced from PubChem (CID 5271201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).