N-[1-[3-[4-(4-hexoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]acetamide

C24H29N3O4 — CID 134137111

IUPACN-[1-[3-[4-(4-hexoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]acetamide
SMILESCCCCCCOc1ccc(Oc2ccc(-c3noc(C(C)NC(C)=O)n3)cc2)cc1
InChIInChI=1S/C24H29N3O4/c1-4-5-6-7-16-29-20-12-14-22(15-13-20)30-21-10-8-19(9-11-21)23-26-24(31-27-23)17(2)25-18(3)28/h8-15,17H,4-7,16H2,1-3H3,(H,25,28)
InChIKeyFIDIFLKUPJDOGQ-UHFFFAOYSA-N
MW423.51 g/mol
LogP5.69
Rot. Bonds11

About N-[1-[3-[4-(4-hexoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]acetamide

N-[1-[3-[4-(4-hexoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]acetamide (PubChem CID 134137111) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is N-[1-[3-[4-(4-hexoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[3-[4-(4-hexoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]acetamide
PubChem CID134137111
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC NameN-[1-[3-[4-(4-hexoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]acetamide
SMILESCCCCCCOc1ccc(Oc2ccc(-c3noc(C(C)NC(C)=O)n3)cc2)cc1
InChIInChI=1S/C24H29N3O4/c1-4-5-6-7-16-29-20-12-14-22(15-13-20)30-21-10-8-19(9-11-21)23-26-24(31-27-23)17(2)25-18(3)28/h8-15,17H,4-7,16H2,1-3H3,(H,25,28)
InChIKeyFIDIFLKUPJDOGQ-UHFFFAOYSA-N
XLogP5.69
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-[4-(4-propan-2-yloxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]acetamide
CID 134135268
N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]butanamide
CID 7449596
methyl N-[1-[3-[4-(4-phenylmethoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 155524299
[4-[5-[4-(4-decoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-decoxybenzoate
CID 132607487
[4-[5-[4-(4-nonoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-nonoxybenzoate
CID 101493245
octyl 4-[5-[4-(4-decoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 102137833
N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyridine-4-carboxamide
CID 92717337
5-hexan-2-yl-3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazole
CID 131981288
3-(4-butoxyphenyl)-5-methyl-1,2,4-oxadiazole
CID 168997991
2-(4-chlorophenoxy)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide
CID 91634959
3-(4-heptoxyphenyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole
CID 3095312
tert-butyl N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 56770452

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[4-(4-hexoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]acetamide?
The IUPAC name of N-[1-[3-[4-(4-hexoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]acetamide (CID 134137111) is N-[1-[3-[4-(4-hexoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]acetamide.
What is the SMILES notation for N-[1-[3-[4-(4-hexoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]acetamide?
The canonical SMILES for N-[1-[3-[4-(4-hexoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]acetamide is CCCCCCOc1ccc(Oc2ccc(-c3noc(C(C)NC(C)=O)n3)cc2)cc1.
What is the InChIKey of N-[1-[3-[4-(4-hexoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]acetamide?
The InChIKey is FIDIFLKUPJDOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-4-5-6-7-16-29-20-12-14-22(15-13-20)30-21-10-8-19(9-11-21)23-26-24(31-27-23)17(2)25-18(3)28/h8-15,17H,4-7,16H2,1-3H3,(H,25,28).
What are the key properties of N-[1-[3-[4-(4-hexoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]acetamide?
N-[1-[3-[4-(4-hexoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]acetamide has a molecular weight of 423.51 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[4-(4-hexoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]acetamide is sourced from PubChem (CID 134137111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).