3-[4-[9-[3-(methoxymethyl)-1,2-oxazol-5-yl]nonoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole

C25H35N3O4 — CID 19804365

IUPAC3-[4-[9-[3-(methoxymethyl)-1,2-oxazol-5-yl]nonoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole
SMILESCOCc1cc(CCCCCCCCCOc2c(C)cc(-c3noc(C)n3)cc2C)on1
InChIInChI=1S/C25H35N3O4/c1-18-14-21(25-26-20(3)31-28-25)15-19(2)24(18)30-13-11-9-7-5-6-8-10-12-23-16-22(17-29-4)27-32-23/h14-16H,5-13,17H2,1-4H3
InChIKeyDCASPNQIMIYVMY-UHFFFAOYSA-N
MW441.57 g/mol
LogP6.15
Rot. Bonds14

About 3-[4-[9-[3-(methoxymethyl)-1,2-oxazol-5-yl]nonoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole

3-[4-[9-[3-(methoxymethyl)-1,2-oxazol-5-yl]nonoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 19804365) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is 3-[4-[9-[3-(methoxymethyl)-1,2-oxazol-5-yl]nonoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[9-[3-(methoxymethyl)-1,2-oxazol-5-yl]nonoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole
PubChem CID19804365
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Name3-[4-[9-[3-(methoxymethyl)-1,2-oxazol-5-yl]nonoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole
SMILESCOCc1cc(CCCCCCCCCOc2c(C)cc(-c3noc(C)n3)cc2C)on1
InChIInChI=1S/C25H35N3O4/c1-18-14-21(25-26-20(3)31-28-25)15-19(2)24(18)30-13-11-9-7-5-6-8-10-12-23-16-22(17-29-4)27-32-23/h14-16H,5-13,17H2,1-4H3
InChIKeyDCASPNQIMIYVMY-UHFFFAOYSA-N
XLogP6.15
TPSA83.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-[4-[9-[3-(methoxymethyl)-1,2-oxazol-5-yl]nonoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[9-[3-(methoxymethyl)-1,2-oxazol-5-yl]nonoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole (CID 19804365) is 3-[4-[9-[3-(methoxymethyl)-1,2-oxazol-5-yl]nonoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[9-[3-(methoxymethyl)-1,2-oxazol-5-yl]nonoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[9-[3-(methoxymethyl)-1,2-oxazol-5-yl]nonoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole is COCc1cc(CCCCCCCCCOc2c(C)cc(-c3noc(C)n3)cc2C)on1.
What is the InChIKey of 3-[4-[9-[3-(methoxymethyl)-1,2-oxazol-5-yl]nonoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is DCASPNQIMIYVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-18-14-21(25-26-20(3)31-28-25)15-19(2)24(18)30-13-11-9-7-5-6-8-10-12-23-16-22(17-29-4)27-32-23/h14-16H,5-13,17H2,1-4H3.
What are the key properties of 3-[4-[9-[3-(methoxymethyl)-1,2-oxazol-5-yl]nonoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole?
3-[4-[9-[3-(methoxymethyl)-1,2-oxazol-5-yl]nonoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 441.57 g/mol, XLogP of 6.15, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[9-[3-(methoxymethyl)-1,2-oxazol-5-yl]nonoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 19804365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).