4-[3-[4-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]phenoxy]propyl]morpholine

C30H32N4O3 — CID 142479801

IUPAC4-[3-[4-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]phenoxy]propyl]morpholine
SMILESCCc1nccn1Cc1cc(C#Cc2ccc(-c3ccc(OCCCN4CCOCC4)cc3)cc2)on1
InChIInChI=1S/C30H32N4O3/c1-2-30-31-14-16-34(30)23-27-22-29(37-32-27)11-6-24-4-7-25(8-5-24)26-9-12-28(13-10-26)36-19-3-15-33-17-20-35-21-18-33/h4-5,7-10,12-14,16,22H,2-3,15,17-21,23H2,1H3
InChIKeyAAJSIOBQVPKLIJ-UHFFFAOYSA-N
MW496.61 g/mol
LogP4.65
Rot. Bonds9

About 4-[3-[4-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]phenoxy]propyl]morpholine

4-[3-[4-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]phenoxy]propyl]morpholine (PubChem CID 142479801) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is 4-[3-[4-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]phenoxy]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[4-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]phenoxy]propyl]morpholine
PubChem CID142479801
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Name4-[3-[4-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]phenoxy]propyl]morpholine
SMILESCCc1nccn1Cc1cc(C#Cc2ccc(-c3ccc(OCCCN4CCOCC4)cc3)cc2)on1
InChIInChI=1S/C30H32N4O3/c1-2-30-31-14-16-34(30)23-27-22-29(37-32-27)11-6-24-4-7-25(8-5-24)26-9-12-28(13-10-26)36-19-3-15-33-17-20-35-21-18-33/h4-5,7-10,12-14,16,22H,2-3,15,17-21,23H2,1H3
InChIKeyAAJSIOBQVPKLIJ-UHFFFAOYSA-N
XLogP4.65
TPSA65.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.65
H-Bond Donors ≤ 50
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 4-[3-[4-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]phenoxy]propyl]morpholine?
The IUPAC name of 4-[3-[4-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]phenoxy]propyl]morpholine (CID 142479801) is 4-[3-[4-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]phenoxy]propyl]morpholine.
What is the SMILES notation for 4-[3-[4-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]phenoxy]propyl]morpholine?
The canonical SMILES for 4-[3-[4-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]phenoxy]propyl]morpholine is CCc1nccn1Cc1cc(C#Cc2ccc(-c3ccc(OCCCN4CCOCC4)cc3)cc2)on1.
What is the InChIKey of 4-[3-[4-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]phenoxy]propyl]morpholine?
The InChIKey is AAJSIOBQVPKLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-2-30-31-14-16-34(30)23-27-22-29(37-32-27)11-6-24-4-7-25(8-5-24)26-9-12-28(13-10-26)36-19-3-15-33-17-20-35-21-18-33/h4-5,7-10,12-14,16,22H,2-3,15,17-21,23H2,1H3.
What are the key properties of 4-[3-[4-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]phenoxy]propyl]morpholine?
4-[3-[4-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]phenoxy]propyl]morpholine has a molecular weight of 496.61 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]phenoxy]propyl]morpholine is sourced from PubChem (CID 142479801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).