4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzonitrile

C29H26N4O3 — CID 167451622

IUPAC4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzonitrile
SMILESC[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(C#N)cc3)cc2)on1
InChIInChI=1S/C29H26N4O3/c1-21(35-28-4-2-3-17-34-28)29-31-15-16-33(29)20-26-18-27(36-32-26)25-13-11-23(12-14-25)6-5-22-7-9-24(19-30)10-8-22/h7-16,18,21,28H,2-4,17,20H2,1H3/t21-,28?/m0/s1
InChIKeyYDJLFLYGYMNCTB-QDLLFRBVSA-N
MW478.55 g/mol
LogP5.46
Rot. Bonds6

About 4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzonitrile

4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzonitrile (PubChem CID 167451622) has the molecular formula C29H26N4O3 and a molecular weight of 478.55 g/mol. Its IUPAC name is 4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzonitrile
PubChem CID167451622
Molecular FormulaC29H26N4O3
Molecular Weight478.55 g/mol
Exact Mass478.20
IUPAC Name4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzonitrile
SMILESC[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(C#N)cc3)cc2)on1
InChIInChI=1S/C29H26N4O3/c1-21(35-28-4-2-3-17-34-28)29-31-15-16-33(29)20-26-18-27(36-32-26)25-13-11-23(12-14-25)6-5-22-7-9-24(19-30)10-8-22/h7-16,18,21,28H,2-4,17,20H2,1H3/t21-,28?/m0/s1
InChIKeyYDJLFLYGYMNCTB-QDLLFRBVSA-N
XLogP5.46
TPSA86.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.46
H-Bond Donors ≤ 50
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 4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzonitrile?
The IUPAC name of 4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzonitrile (CID 167451622) is 4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzonitrile.
What is the SMILES notation for 4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzonitrile?
The canonical SMILES for 4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzonitrile is C[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(C#N)cc3)cc2)on1.
What is the InChIKey of 4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzonitrile?
The InChIKey is YDJLFLYGYMNCTB-QDLLFRBVSA-N. The full InChI is InChI=1S/C29H26N4O3/c1-21(35-28-4-2-3-17-34-28)29-31-15-16-33(29)20-26-18-27(36-32-26)25-13-11-23(12-14-25)6-5-22-7-9-24(19-30)10-8-22/h7-16,18,21,28H,2-4,17,20H2,1H3/t21-,28?/m0/s1.
What are the key properties of 4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzonitrile?
4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzonitrile has a molecular weight of 478.55 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzonitrile is sourced from PubChem (CID 167451622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).