5-cyclopropyl-3-[4-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-1,2,4-oxadiazole

C18H22N2O4 — CID 99842278

IUPAC5-cyclopropyl-3-[4-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-1,2,4-oxadiazole
SMILESc1cc(-c2noc(C3CC3)n2)ccc1OCCO[C@H]1CCCCO1
InChIInChI=1S/C18H22N2O4/c1-2-10-22-16(3-1)23-12-11-21-15-8-6-13(7-9-15)17-19-18(24-20-17)14-4-5-14/h6-9,14,16H,1-5,10-12H2/t16-/m0/s1
InChIKeyQHWDSKNXZDRGDA-INIZCTEOSA-N
MW330.38 g/mol
LogP3.54
Rot. Bonds7

About 5-cyclopropyl-3-[4-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-1,2,4-oxadiazole

5-cyclopropyl-3-[4-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-1,2,4-oxadiazole (PubChem CID 99842278) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 5-cyclopropyl-3-[4-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-cyclopropyl-3-[4-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-1,2,4-oxadiazole
PubChem CID99842278
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name5-cyclopropyl-3-[4-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-1,2,4-oxadiazole
SMILESc1cc(-c2noc(C3CC3)n2)ccc1OCCO[C@H]1CCCCO1
InChIInChI=1S/C18H22N2O4/c1-2-10-22-16(3-1)23-12-11-21-15-8-6-13(7-9-15)17-19-18(24-20-17)14-4-5-14/h6-9,14,16H,1-5,10-12H2/t16-/m0/s1
InChIKeyQHWDSKNXZDRGDA-INIZCTEOSA-N
XLogP3.54
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-phenoxyethoxy)oxane
CID 11736193
3-[4-(2-methoxyethoxy)phenyl]-5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazole
CID 95314954
2-[2-(2-phenoxyethoxy)ethoxy]oxane
CID 68537956
5-cyclopropyl-3-[4-[(4-fluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole
CID 42851402
4-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]butan-1-amine
CID 67378314
2-[2-[2-(4-phenylmethoxyphenoxy)ethoxy]ethoxy]oxane
CID 168915283
3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-3-oxopropanal
CID 137354800
3-[4-(oxiran-2-ylmethoxy)phenyl]-5-(oxolan-2-yl)-1,2,4-oxadiazole
CID 146098585
6-[2-(oxan-2-yloxy)ethoxy]imidazo[1,2-a]pyridine-2-carboxylic acid
CID 66600955
5-methyl-3-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-1,2,4-oxadiazole
CID 95265259
2-[2-(4-bromo-3-methylphenoxy)ethoxy]oxane
CID 67314274
(E)-2-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride
CID 162314553

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-[4-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-cyclopropyl-3-[4-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-1,2,4-oxadiazole (CID 99842278) is 5-cyclopropyl-3-[4-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-cyclopropyl-3-[4-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-cyclopropyl-3-[4-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-1,2,4-oxadiazole is c1cc(-c2noc(C3CC3)n2)ccc1OCCO[C@H]1CCCCO1.
What is the InChIKey of 5-cyclopropyl-3-[4-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-1,2,4-oxadiazole?
The InChIKey is QHWDSKNXZDRGDA-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-2-10-22-16(3-1)23-12-11-21-15-8-6-13(7-9-15)17-19-18(24-20-17)14-4-5-14/h6-9,14,16H,1-5,10-12H2/t16-/m0/s1.
What are the key properties of 5-cyclopropyl-3-[4-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-1,2,4-oxadiazole?
5-cyclopropyl-3-[4-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-1,2,4-oxadiazole has a molecular weight of 330.38 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-[4-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 99842278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).