3-[3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propoxy]propan-1-ol

C23H27N3O4 — CID 142479319

IUPAC3-[3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propoxy]propan-1-ol
SMILESCCc1nccn1Cc1cc(C#Cc2ccc(OCCCOCCCO)cc2)on1
InChIInChI=1S/C23H27N3O4/c1-2-23-24-11-12-26(23)18-20-17-22(30-25-20)10-7-19-5-8-21(9-6-19)29-16-4-15-28-14-3-13-27/h5-6,8-9,11-12,17,27H,2-4,13-16,18H2,1H3
InChIKeyZCYCVJDRAWJKNT-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.05
Rot. Bonds11

About 3-[3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propoxy]propan-1-ol

3-[3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propoxy]propan-1-ol (PubChem CID 142479319) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-[3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propoxy]propan-1-ol.

Molecular Properties

Compound Name3-[3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propoxy]propan-1-ol
PubChem CID142479319
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name3-[3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propoxy]propan-1-ol
SMILESCCc1nccn1Cc1cc(C#Cc2ccc(OCCCOCCCO)cc2)on1
InChIInChI=1S/C23H27N3O4/c1-2-23-24-11-12-26(23)18-20-17-22(30-25-20)10-7-19-5-8-21(9-6-19)29-16-4-15-28-14-3-13-27/h5-6,8-9,11-12,17,27H,2-4,13-16,18H2,1H3
InChIKeyZCYCVJDRAWJKNT-UHFFFAOYSA-N
XLogP3.05
TPSA82.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propoxy]propan-1-ol?
The IUPAC name of 3-[3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propoxy]propan-1-ol (CID 142479319) is 3-[3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propoxy]propan-1-ol.
What is the SMILES notation for 3-[3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propoxy]propan-1-ol?
The canonical SMILES for 3-[3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propoxy]propan-1-ol is CCc1nccn1Cc1cc(C#Cc2ccc(OCCCOCCCO)cc2)on1.
What is the InChIKey of 3-[3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propoxy]propan-1-ol?
The InChIKey is ZCYCVJDRAWJKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-2-23-24-11-12-26(23)18-20-17-22(30-25-20)10-7-19-5-8-21(9-6-19)29-16-4-15-28-14-3-13-27/h5-6,8-9,11-12,17,27H,2-4,13-16,18H2,1H3.
What are the key properties of 3-[3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propoxy]propan-1-ol?
3-[3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propoxy]propan-1-ol has a molecular weight of 409.49 g/mol, XLogP of 3.05, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propoxy]propan-1-ol is sourced from PubChem (CID 142479319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).