5-[(4-pentylphenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole

C17H24N2O2 — CID 112811277

IUPAC5-[(4-pentylphenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCCCCCc1ccc(OCc2nc(C(C)C)no2)cc1
InChIInChI=1S/C17H24N2O2/c1-4-5-6-7-14-8-10-15(11-9-14)20-12-16-18-17(13(2)3)19-21-16/h8-11,13H,4-7,12H2,1-3H3
InChIKeyHWSCTQIINICQFR-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.50
Rot. Bonds8

About 5-[(4-pentylphenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole

5-[(4-pentylphenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 112811277) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 5-[(4-pentylphenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-pentylphenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID112811277
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name5-[(4-pentylphenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCCCCCc1ccc(OCc2nc(C(C)C)no2)cc1
InChIInChI=1S/C17H24N2O2/c1-4-5-6-7-14-8-10-15(11-9-14)20-12-16-18-17(13(2)3)19-21-16/h8-11,13H,4-7,12H2,1-3H3
InChIKeyHWSCTQIINICQFR-UHFFFAOYSA-N
XLogP4.50
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.50
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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Related Compounds

4-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]butan-2-ol
CID 61495340
1-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]ethanamine
CID 61495251
1-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]ethanone
CID 47020468
4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzamide
CID 30591348
5-methyl-3-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]-1,2,4-oxadiazole
CID 47025975
3-[(1R)-1-ethoxyethyl]-5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole
CID 95770468
4-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]butan-2-amine
CID 60879201
4-[4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]butan-2-ol
CID 43504099
1-ethyl-4-[(4-pentylphenyl)methoxy]benzene
CID 142992218
1-[4-[(4-pentylphenyl)methoxy]phenyl]ethanol
CID 139765630
5-[(1-methylpyrazol-4-yl)oxymethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 116794038
N-[[4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methyl]ethanamine
CID 61495179

Frequently Asked Questions

What is the IUPAC name of 5-[(4-pentylphenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-pentylphenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole (CID 112811277) is 5-[(4-pentylphenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-pentylphenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-pentylphenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole is CCCCCc1ccc(OCc2nc(C(C)C)no2)cc1.
What is the InChIKey of 5-[(4-pentylphenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is HWSCTQIINICQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-4-5-6-7-14-8-10-15(11-9-14)20-12-16-18-17(13(2)3)19-21-16/h8-11,13H,4-7,12H2,1-3H3.
What are the key properties of 5-[(4-pentylphenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[(4-pentylphenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 288.39 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-pentylphenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 112811277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).