4-[4-(5-acetyloxy-1,2,4-oxadiazol-3-yl)phenoxy]butyl prop-2-enoate

C17H18N2O6 — CID 59775522

IUPAC4-[4-(5-acetyloxy-1,2,4-oxadiazol-3-yl)phenoxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(-c2noc(OC(C)=O)n2)cc1
InChIInChI=1S/C17H18N2O6/c1-3-15(21)23-11-5-4-10-22-14-8-6-13(7-9-14)16-18-17(25-19-16)24-12(2)20/h3,6-9H,1,4-5,10-11H2,2H3
InChIKeyUDVNSJIQYLEXGP-UHFFFAOYSA-N
MW346.34 g/mol
LogP2.55
Rot. Bonds9

About 4-[4-(5-acetyloxy-1,2,4-oxadiazol-3-yl)phenoxy]butyl prop-2-enoate

4-[4-(5-acetyloxy-1,2,4-oxadiazol-3-yl)phenoxy]butyl prop-2-enoate (PubChem CID 59775522) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is 4-[4-(5-acetyloxy-1,2,4-oxadiazol-3-yl)phenoxy]butyl prop-2-enoate.

Molecular Properties

Compound Name4-[4-(5-acetyloxy-1,2,4-oxadiazol-3-yl)phenoxy]butyl prop-2-enoate
PubChem CID59775522
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name4-[4-(5-acetyloxy-1,2,4-oxadiazol-3-yl)phenoxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(-c2noc(OC(C)=O)n2)cc1
InChIInChI=1S/C17H18N2O6/c1-3-15(21)23-11-5-4-10-22-14-8-6-13(7-9-14)16-18-17(25-19-16)24-12(2)20/h3,6-9H,1,4-5,10-11H2,2H3
InChIKeyUDVNSJIQYLEXGP-UHFFFAOYSA-N
XLogP2.55
TPSA100.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl prop-2-enoate;[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate
CID 90943875
6-[4-(4-acetylphenyl)phenoxy]hexyl prop-2-enoate
CID 20588637
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
11-[4-[4-[4-[11-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl]phenoxy]undecyl prop-2-enoate
CID 20734011
methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 58785395
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-acetyloxybutoxy)benzoate
CID 134218639
4-(4-hydroxyphenoxy)butyl prop-2-enoate
CID 20566713
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
2-[4-(4-methoxyphenyl)phenoxy]ethyl prop-2-enoate
CID 59181081

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-acetyloxy-1,2,4-oxadiazol-3-yl)phenoxy]butyl prop-2-enoate?
The IUPAC name of 4-[4-(5-acetyloxy-1,2,4-oxadiazol-3-yl)phenoxy]butyl prop-2-enoate (CID 59775522) is 4-[4-(5-acetyloxy-1,2,4-oxadiazol-3-yl)phenoxy]butyl prop-2-enoate.
What is the SMILES notation for 4-[4-(5-acetyloxy-1,2,4-oxadiazol-3-yl)phenoxy]butyl prop-2-enoate?
The canonical SMILES for 4-[4-(5-acetyloxy-1,2,4-oxadiazol-3-yl)phenoxy]butyl prop-2-enoate is C=CC(=O)OCCCCOc1ccc(-c2noc(OC(C)=O)n2)cc1.
What is the InChIKey of 4-[4-(5-acetyloxy-1,2,4-oxadiazol-3-yl)phenoxy]butyl prop-2-enoate?
The InChIKey is UDVNSJIQYLEXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-3-15(21)23-11-5-4-10-22-14-8-6-13(7-9-14)16-18-17(25-19-16)24-12(2)20/h3,6-9H,1,4-5,10-11H2,2H3.
What are the key properties of 4-[4-(5-acetyloxy-1,2,4-oxadiazol-3-yl)phenoxy]butyl prop-2-enoate?
4-[4-(5-acetyloxy-1,2,4-oxadiazol-3-yl)phenoxy]butyl prop-2-enoate has a molecular weight of 346.34 g/mol, XLogP of 2.55, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-acetyloxy-1,2,4-oxadiazol-3-yl)phenoxy]butyl prop-2-enoate is sourced from PubChem (CID 59775522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).