3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propane-1,2-diol

C20H21N3O4 — CID 142479289

IUPAC3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propane-1,2-diol
SMILESCCc1nccn1Cc1cc(C#Cc2ccc(OCC(O)CO)cc2)on1
InChIInChI=1S/C20H21N3O4/c1-2-20-21-9-10-23(20)12-16-11-19(27-22-16)8-5-15-3-6-18(7-4-15)26-14-17(25)13-24/h3-4,6-7,9-11,17,24-25H,2,12-14H2,1H3
InChIKeyDUDMQUVSWAYRCV-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.61
Rot. Bonds7

About 3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propane-1,2-diol

3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propane-1,2-diol (PubChem CID 142479289) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propane-1,2-diol
PubChem CID142479289
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propane-1,2-diol
SMILESCCc1nccn1Cc1cc(C#Cc2ccc(OCC(O)CO)cc2)on1
InChIInChI=1S/C20H21N3O4/c1-2-20-21-9-10-23(20)12-16-11-19(27-22-16)8-5-15-3-6-18(7-4-15)26-14-17(25)13-24/h3-4,6-7,9-11,17,24-25H,2,12-14H2,1H3
InChIKeyDUDMQUVSWAYRCV-UHFFFAOYSA-N
XLogP1.61
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propane-1,2-diol?
The IUPAC name of 3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propane-1,2-diol (CID 142479289) is 3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propane-1,2-diol?
The canonical SMILES for 3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propane-1,2-diol is CCc1nccn1Cc1cc(C#Cc2ccc(OCC(O)CO)cc2)on1.
What is the InChIKey of 3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propane-1,2-diol?
The InChIKey is DUDMQUVSWAYRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-2-20-21-9-10-23(20)12-16-11-19(27-22-16)8-5-15-3-6-18(7-4-15)26-14-17(25)13-24/h3-4,6-7,9-11,17,24-25H,2,12-14H2,1H3.
What are the key properties of 3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propane-1,2-diol?
3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propane-1,2-diol has a molecular weight of 367.41 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 142479289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).