5-[3-[4-(3-methoxyphenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole

C22H25NO3 — CID 515983

IUPAC5-[3-[4-(3-methoxyphenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole
SMILESCOc1cccc(-c2cc(C)c(OCCCc3cc(C)no3)c(C)c2)c1
InChIInChI=1S/C22H25NO3/c1-15-11-19(18-7-5-8-20(14-18)24-4)12-16(2)22(15)25-10-6-9-21-13-17(3)23-26-21/h5,7-8,11-14H,6,9-10H2,1-4H3
InChIKeyIAASJAKUJFDAPE-UHFFFAOYSA-N
MW351.45 g/mol
LogP5.29
Rot. Bonds7

About 5-[3-[4-(3-methoxyphenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole

5-[3-[4-(3-methoxyphenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole (PubChem CID 515983) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 5-[3-[4-(3-methoxyphenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[3-[4-(3-methoxyphenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole
PubChem CID515983
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name5-[3-[4-(3-methoxyphenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole
SMILESCOc1cccc(-c2cc(C)c(OCCCc3cc(C)no3)c(C)c2)c1
InChIInChI=1S/C22H25NO3/c1-15-11-19(18-7-5-8-20(14-18)24-4)12-16(2)22(15)25-10-6-9-21-13-17(3)23-26-21/h5,7-8,11-14H,6,9-10H2,1-4H3
InChIKeyIAASJAKUJFDAPE-UHFFFAOYSA-N
XLogP5.29
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 55.29
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-[3-[4-(3-methoxyphenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[3-[4-(3-methoxyphenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole (CID 515983) is 5-[3-[4-(3-methoxyphenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[3-[4-(3-methoxyphenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[3-[4-(3-methoxyphenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole is COc1cccc(-c2cc(C)c(OCCCc3cc(C)no3)c(C)c2)c1.
What is the InChIKey of 5-[3-[4-(3-methoxyphenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole?
The InChIKey is IAASJAKUJFDAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-15-11-19(18-7-5-8-20(14-18)24-4)12-16(2)22(15)25-10-6-9-21-13-17(3)23-26-21/h5,7-8,11-14H,6,9-10H2,1-4H3.
What are the key properties of 5-[3-[4-(3-methoxyphenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole?
5-[3-[4-(3-methoxyphenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole has a molecular weight of 351.45 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(3-methoxyphenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 515983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).