1-[4-[3-[3-tert-butyl-4-(ethoxymethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]ethanone

C23H26N2O4 — CID 166804578

IUPAC1-[4-[3-[3-tert-butyl-4-(ethoxymethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]ethanone
SMILESCCOCOc1ccc(-c2noc(-c3ccc(C(C)=O)cc3)n2)cc1C(C)(C)C
InChIInChI=1S/C23H26N2O4/c1-6-27-14-28-20-12-11-18(13-19(20)23(3,4)5)21-24-22(29-25-21)17-9-7-16(8-10-17)15(2)26/h7-13H,6,14H2,1-5H3
InChIKeyATZUTSGDNZXHJI-UHFFFAOYSA-N
MW394.47 g/mol
LogP5.28
Rot. Bonds7

About 1-[4-[3-[3-tert-butyl-4-(ethoxymethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]ethanone

1-[4-[3-[3-tert-butyl-4-(ethoxymethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]ethanone (PubChem CID 166804578) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 1-[4-[3-[3-tert-butyl-4-(ethoxymethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[3-tert-butyl-4-(ethoxymethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]ethanone
PubChem CID166804578
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name1-[4-[3-[3-tert-butyl-4-(ethoxymethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]ethanone
SMILESCCOCOc1ccc(-c2noc(-c3ccc(C(C)=O)cc3)n2)cc1C(C)(C)C
InChIInChI=1S/C23H26N2O4/c1-6-27-14-28-20-12-11-18(13-19(20)23(3,4)5)21-24-22(29-25-21)17-9-7-16(8-10-17)15(2)26/h7-13H,6,14H2,1-5H3
InChIKeyATZUTSGDNZXHJI-UHFFFAOYSA-N
XLogP5.28
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[3-(3-tert-butyl-4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 145103072
2-[4-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid
CID 23010359
4-[3-(3-tert-butyl-4-propylphenyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 166804559
ethyl (2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate
CID 58404479
ethyl 2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate
CID 76777846
3-tert-butyl-4-(ethoxymethoxy)-N'-hydroxybenzenecarboximidamide;hydroxylamine;hydrochloride
CID 172851283
5-[3,5-bis[3-[4-hexoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-3-[4-hexoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 59260161
1-[4-[3-(5-bromo-2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propan-1-one
CID 167946886
2-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyphenoxy]-1-(4-methylphenyl)ethanone
CID 46052889
1-[3-methoxy-4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanone
CID 86992137
2-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid
CID 23010360
1-[3-methoxy-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]ethanone
CID 30386873

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[3-tert-butyl-4-(ethoxymethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[3-[3-tert-butyl-4-(ethoxymethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]ethanone (CID 166804578) is 1-[4-[3-[3-tert-butyl-4-(ethoxymethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[3-tert-butyl-4-(ethoxymethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-[3-tert-butyl-4-(ethoxymethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]ethanone is CCOCOc1ccc(-c2noc(-c3ccc(C(C)=O)cc3)n2)cc1C(C)(C)C.
What is the InChIKey of 1-[4-[3-[3-tert-butyl-4-(ethoxymethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]ethanone?
The InChIKey is ATZUTSGDNZXHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-6-27-14-28-20-12-11-18(13-19(20)23(3,4)5)21-24-22(29-25-21)17-9-7-16(8-10-17)15(2)26/h7-13H,6,14H2,1-5H3.
What are the key properties of 1-[4-[3-[3-tert-butyl-4-(ethoxymethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]ethanone?
1-[4-[3-[3-tert-butyl-4-(ethoxymethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]ethanone has a molecular weight of 394.47 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[3-tert-butyl-4-(ethoxymethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]ethanone is sourced from PubChem (CID 166804578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).