2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate

C27H33FN2O9 — CID 23593813

IUPAC2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate
SMILESO=C(OCCOCCOCCOCCOCCOCCO)c1cccc(-c2noc(-c3ccccc3F)n2)c1
InChIInChI=1S/C27H33FN2O9/c28-24-7-2-1-6-23(24)26-29-25(30-39-26)21-4-3-5-22(20-21)27(32)38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33-9-8-31/h1-7,20,31H,8-19H2
InChIKeyWHRUUXRXOASLIZ-UHFFFAOYSA-N
MW548.56 g/mol
LogP2.77
Rot. Bonds20

About 2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate

2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 23593813) has the molecular formula C27H33FN2O9 and a molecular weight of 548.56 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Name2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID23593813
Molecular FormulaC27H33FN2O9
Molecular Weight548.56 g/mol
Exact Mass548.22
IUPAC Name2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate
SMILESO=C(OCCOCCOCCOCCOCCOCCO)c1cccc(-c2noc(-c3ccccc3F)n2)c1
InChIInChI=1S/C27H33FN2O9/c28-24-7-2-1-6-23(24)26-29-25(30-39-26)21-4-3-5-22(20-21)27(32)38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33-9-8-31/h1-7,20,31H,8-19H2
InChIKeyWHRUUXRXOASLIZ-UHFFFAOYSA-N
XLogP2.77
TPSA131.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.56
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of 2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate (CID 23593813) is 2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for 2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for 2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate is O=C(OCCOCCOCCOCCOCCOCCO)c1cccc(-c2noc(-c3ccccc3F)n2)c1.
What is the InChIKey of 2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is WHRUUXRXOASLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O9/c28-24-7-2-1-6-23(24)26-29-25(30-39-26)21-4-3-5-22(20-21)27(32)38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33-9-8-31/h1-7,20,31H,8-19H2.
What are the key properties of 2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate?
2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 548.56 g/mol, XLogP of 2.77, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 23593813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).