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

C18H24ClNO3 — CID 5271184

IUPAC5-[7-(2-chloro-4-methoxyphenoxy)heptyl]-3-methyl-1,2-oxazole
SMILESCOc1ccc(OCCCCCCCc2cc(C)no2)c(Cl)c1
InChIInChI=1S/C18H24ClNO3/c1-14-12-16(23-20-14)8-6-4-3-5-7-11-22-18-10-9-15(21-2)13-17(18)19/h9-10,12-13H,3-8,11H2,1-2H3
InChIKeyCBDIJKFIVWMZGE-UHFFFAOYSA-N
MW337.85 g/mol
LogP5.22
Rot. Bonds10

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

5-[7-(2-chloro-4-methoxyphenoxy)heptyl]-3-methyl-1,2-oxazole (PubChem CID 5271184) has the molecular formula C18H24ClNO3 and a molecular weight of 337.85 g/mol. Its IUPAC name is 5-[7-(2-chloro-4-methoxyphenoxy)heptyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[7-(2-chloro-4-methoxyphenoxy)heptyl]-3-methyl-1,2-oxazole
PubChem CID5271184
Molecular FormulaC18H24ClNO3
Molecular Weight337.85 g/mol
Exact Mass337.14
IUPAC Name5-[7-(2-chloro-4-methoxyphenoxy)heptyl]-3-methyl-1,2-oxazole
SMILESCOc1ccc(OCCCCCCCc2cc(C)no2)c(Cl)c1
InChIInChI=1S/C18H24ClNO3/c1-14-12-16(23-20-14)8-6-4-3-5-7-11-22-18-10-9-15(21-2)13-17(18)19/h9-10,12-13H,3-8,11H2,1-2H3
InChIKeyCBDIJKFIVWMZGE-UHFFFAOYSA-N
XLogP5.22
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.85
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[7-(2-chloro-4-methoxyphenoxy)heptyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[7-(2-chloro-4-methoxyphenoxy)heptyl]-3-methyl-1,2-oxazole (CID 5271184) is 5-[7-(2-chloro-4-methoxyphenoxy)heptyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[7-(2-chloro-4-methoxyphenoxy)heptyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[7-(2-chloro-4-methoxyphenoxy)heptyl]-3-methyl-1,2-oxazole is COc1ccc(OCCCCCCCc2cc(C)no2)c(Cl)c1.
What is the InChIKey of 5-[7-(2-chloro-4-methoxyphenoxy)heptyl]-3-methyl-1,2-oxazole?
The InChIKey is CBDIJKFIVWMZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO3/c1-14-12-16(23-20-14)8-6-4-3-5-7-11-22-18-10-9-15(21-2)13-17(18)19/h9-10,12-13H,3-8,11H2,1-2H3.
What are the key properties of 5-[7-(2-chloro-4-methoxyphenoxy)heptyl]-3-methyl-1,2-oxazole?
5-[7-(2-chloro-4-methoxyphenoxy)heptyl]-3-methyl-1,2-oxazole has a molecular weight of 337.85 g/mol, XLogP of 5.22, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(2-chloro-4-methoxyphenoxy)heptyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 5271184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).