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

C24H27N3O4 — CID 171521416

IUPAC4-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-yn-1-ol
SMILESC[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#CCCO)cc2)on1
InChIInChI=1S/C24H27N3O4/c1-18(30-23-7-3-5-15-29-23)24-25-12-13-27(24)17-21-16-22(31-26-21)20-10-8-19(9-11-20)6-2-4-14-28/h8-13,16,18,23,28H,3-5,7,14-15,17H2,1H3/t18-,23?/m0/s1
InChIKeyWWQBWWBZRUCSJL-XNUZUHMRSA-N
MW421.50 g/mol
LogP3.92
Rot. Bonds7

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

4-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-yn-1-ol (PubChem CID 171521416) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 4-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-yn-1-ol
PubChem CID171521416
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name4-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-yn-1-ol
SMILESC[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#CCCO)cc2)on1
InChIInChI=1S/C24H27N3O4/c1-18(30-23-7-3-5-15-29-23)24-25-12-13-27(24)17-21-16-22(31-26-21)20-10-8-19(9-11-20)6-2-4-14-28/h8-13,16,18,23,28H,3-5,7,14-15,17H2,1H3/t18-,23?/m0/s1
InChIKeyWWQBWWBZRUCSJL-XNUZUHMRSA-N
XLogP3.92
TPSA82.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
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-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-yn-1-ol (CID 171521416) is 4-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-yn-1-ol is C[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#CCCO)cc2)on1.
What is the InChIKey of 4-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-yn-1-ol?
The InChIKey is WWQBWWBZRUCSJL-XNUZUHMRSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-18(30-23-7-3-5-15-29-23)24-25-12-13-27(24)17-21-16-22(31-26-21)20-10-8-19(9-11-20)6-2-4-14-28/h8-13,16,18,23,28H,3-5,7,14-15,17H2,1H3/t18-,23?/m0/s1.
What are the key properties of 4-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-yn-1-ol?
4-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-yn-1-ol has a molecular weight of 421.50 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 171521416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).