3-[(2-ethylimidazol-1-yl)methyl]-5-[2-[4-(2-methoxyoxolan-2-yl)phenyl]ethynyl]-1,2-oxazole

C22H23N3O3 — CID 142479455

IUPAC3-[(2-ethylimidazol-1-yl)methyl]-5-[2-[4-(2-methoxyoxolan-2-yl)phenyl]ethynyl]-1,2-oxazole
SMILESCCc1nccn1Cc1cc(C#Cc2ccc(C3(OC)CCCO3)cc2)on1
InChIInChI=1S/C22H23N3O3/c1-3-21-23-12-13-25(21)16-19-15-20(28-24-19)10-7-17-5-8-18(9-6-17)22(26-2)11-4-14-27-22/h5-6,8-9,12-13,15H,3-4,11,14,16H2,1-2H3
InChIKeyNQIOLMQABGAHJK-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.49
Rot. Bonds5

About 3-[(2-ethylimidazol-1-yl)methyl]-5-[2-[4-(2-methoxyoxolan-2-yl)phenyl]ethynyl]-1,2-oxazole

3-[(2-ethylimidazol-1-yl)methyl]-5-[2-[4-(2-methoxyoxolan-2-yl)phenyl]ethynyl]-1,2-oxazole (PubChem CID 142479455) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 3-[(2-ethylimidazol-1-yl)methyl]-5-[2-[4-(2-methoxyoxolan-2-yl)phenyl]ethynyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[(2-ethylimidazol-1-yl)methyl]-5-[2-[4-(2-methoxyoxolan-2-yl)phenyl]ethynyl]-1,2-oxazole
PubChem CID142479455
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name3-[(2-ethylimidazol-1-yl)methyl]-5-[2-[4-(2-methoxyoxolan-2-yl)phenyl]ethynyl]-1,2-oxazole
SMILESCCc1nccn1Cc1cc(C#Cc2ccc(C3(OC)CCCO3)cc2)on1
InChIInChI=1S/C22H23N3O3/c1-3-21-23-12-13-25(21)16-19-15-20(28-24-19)10-7-17-5-8-18(9-6-17)22(26-2)11-4-14-27-22/h5-6,8-9,12-13,15H,3-4,11,14,16H2,1-2H3
InChIKeyNQIOLMQABGAHJK-UHFFFAOYSA-N
XLogP3.49
TPSA62.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(2-ethylimidazol-1-yl)methyl]-5-[2-[4-(2-methoxyoxolan-2-yl)phenyl]ethynyl]-1,2-oxazole?
The IUPAC name of 3-[(2-ethylimidazol-1-yl)methyl]-5-[2-[4-(2-methoxyoxolan-2-yl)phenyl]ethynyl]-1,2-oxazole (CID 142479455) is 3-[(2-ethylimidazol-1-yl)methyl]-5-[2-[4-(2-methoxyoxolan-2-yl)phenyl]ethynyl]-1,2-oxazole.
What is the SMILES notation for 3-[(2-ethylimidazol-1-yl)methyl]-5-[2-[4-(2-methoxyoxolan-2-yl)phenyl]ethynyl]-1,2-oxazole?
The canonical SMILES for 3-[(2-ethylimidazol-1-yl)methyl]-5-[2-[4-(2-methoxyoxolan-2-yl)phenyl]ethynyl]-1,2-oxazole is CCc1nccn1Cc1cc(C#Cc2ccc(C3(OC)CCCO3)cc2)on1.
What is the InChIKey of 3-[(2-ethylimidazol-1-yl)methyl]-5-[2-[4-(2-methoxyoxolan-2-yl)phenyl]ethynyl]-1,2-oxazole?
The InChIKey is NQIOLMQABGAHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-3-21-23-12-13-25(21)16-19-15-20(28-24-19)10-7-17-5-8-18(9-6-17)22(26-2)11-4-14-27-22/h5-6,8-9,12-13,15H,3-4,11,14,16H2,1-2H3.
What are the key properties of 3-[(2-ethylimidazol-1-yl)methyl]-5-[2-[4-(2-methoxyoxolan-2-yl)phenyl]ethynyl]-1,2-oxazole?
3-[(2-ethylimidazol-1-yl)methyl]-5-[2-[4-(2-methoxyoxolan-2-yl)phenyl]ethynyl]-1,2-oxazole has a molecular weight of 377.44 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylimidazol-1-yl)methyl]-5-[2-[4-(2-methoxyoxolan-2-yl)phenyl]ethynyl]-1,2-oxazole is sourced from PubChem (CID 142479455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).