5-[7-(2-chloro-4-methylphenoxy)heptyl]-3-methyl-1,2-oxazole

C18H24ClNO2 — CID 5271204

IUPAC5-[7-(2-chloro-4-methylphenoxy)heptyl]-3-methyl-1,2-oxazole
SMILESCc1ccc(OCCCCCCCc2cc(C)no2)c(Cl)c1
InChIInChI=1S/C18H24ClNO2/c1-14-9-10-18(17(19)12-14)21-11-7-5-3-4-6-8-16-13-15(2)20-22-16/h9-10,12-13H,3-8,11H2,1-2H3
InChIKeyUFKBWLIQUBHQSZ-UHFFFAOYSA-N
MW321.85 g/mol
LogP5.52
Rot. Bonds9

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

5-[7-(2-chloro-4-methylphenoxy)heptyl]-3-methyl-1,2-oxazole (PubChem CID 5271204) has the molecular formula C18H24ClNO2 and a molecular weight of 321.85 g/mol. Its IUPAC name is 5-[7-(2-chloro-4-methylphenoxy)heptyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[7-(2-chloro-4-methylphenoxy)heptyl]-3-methyl-1,2-oxazole
PubChem CID5271204
Molecular FormulaC18H24ClNO2
Molecular Weight321.85 g/mol
Exact Mass321.15
IUPAC Name5-[7-(2-chloro-4-methylphenoxy)heptyl]-3-methyl-1,2-oxazole
SMILESCc1ccc(OCCCCCCCc2cc(C)no2)c(Cl)c1
InChIInChI=1S/C18H24ClNO2/c1-14-9-10-18(17(19)12-14)21-11-7-5-3-4-6-8-16-13-15(2)20-22-16/h9-10,12-13H,3-8,11H2,1-2H3
InChIKeyUFKBWLIQUBHQSZ-UHFFFAOYSA-N
XLogP5.52
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.85
LogP ≤ 55.52
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

5-(5-(2-Chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-methylisoxazole
CID 1788
Win 56291
CID 129539
Win 54954
CID 441048
5-{5-[2,6-Dichloro-4-(2-furanyl)phenoxy]pentyl}-3-methylisoxazole
CID 515426
Isoxazole, 5-(7-(2-chloro-4-methoxyphenoxy)heptyl)-3-methyl-
CID 5271184
Isoxazole, 5-(4-(2-chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)butyl)-3-methyl-
CID 5271216
Isoxazole, 5-(6-(2-chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)hexyl)-3-methyl-
CID 5271217
Isoxazole, 5-(7-(2-chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)heptyl)-3-methyl-
CID 5271218
5-[5-[3-Chloro-4-(4,5-dihydrooxazol-2-yl)phenoxy]pentyl]-3-methyl-isoxazole
CID 5271220
5-[5-[2-Chloro-4-(4,5-dihydrooxazol-2-yl)-6-(trifluoromethyl)phenoxy]pentyl]-3-methyl-isoxazole
CID 5271687
5-[5-[2-Chloro-4-(4,5-dihydrooxazol-2-yl)-6-nitro-phenoxy]pentyl]-3-methyl-isoxazole
CID 5271690
5-[5-[2-Chloro-4-(4,5-dihydrooxazol-2-yl)-6-methyl-phenoxy]pentyl]-3-methyl-isoxazole
CID 5271691

Frequently Asked Questions

What is the IUPAC name of 5-[7-(2-chloro-4-methylphenoxy)heptyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[7-(2-chloro-4-methylphenoxy)heptyl]-3-methyl-1,2-oxazole (CID 5271204) is 5-[7-(2-chloro-4-methylphenoxy)heptyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[7-(2-chloro-4-methylphenoxy)heptyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[7-(2-chloro-4-methylphenoxy)heptyl]-3-methyl-1,2-oxazole is Cc1ccc(OCCCCCCCc2cc(C)no2)c(Cl)c1.
What is the InChIKey of 5-[7-(2-chloro-4-methylphenoxy)heptyl]-3-methyl-1,2-oxazole?
The InChIKey is UFKBWLIQUBHQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO2/c1-14-9-10-18(17(19)12-14)21-11-7-5-3-4-6-8-16-13-15(2)20-22-16/h9-10,12-13H,3-8,11H2,1-2H3.
What are the key properties of 5-[7-(2-chloro-4-methylphenoxy)heptyl]-3-methyl-1,2-oxazole?
5-[7-(2-chloro-4-methylphenoxy)heptyl]-3-methyl-1,2-oxazole has a molecular weight of 321.85 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(2-chloro-4-methylphenoxy)heptyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 5271204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).