3-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclobutan-1-ol

C21H21N3O3 — CID 149430001

IUPAC3-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclobutan-1-ol
SMILESC[C@H](O)c1nccn1Cc1cc(-c2ccc(C#CC3CC(O)C3)cc2)on1
InChIInChI=1S/C21H21N3O3/c1-14(25)21-22-8-9-24(21)13-18-12-20(27-23-18)17-6-4-15(5-7-17)2-3-16-10-19(26)11-16/h4-9,12,14,16,19,25-26H,10-11,13H2,1H3/t14-,16?,19?/m0/s1
InChIKeyYUVXDEPNFBLCSQ-ASFAAARLSA-N
MW363.42 g/mol
LogP2.76
Rot. Bonds4

About 3-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclobutan-1-ol

3-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclobutan-1-ol (PubChem CID 149430001) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclobutan-1-ol
PubChem CID149430001
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name3-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclobutan-1-ol
SMILESC[C@H](O)c1nccn1Cc1cc(-c2ccc(C#CC3CC(O)C3)cc2)on1
InChIInChI=1S/C21H21N3O3/c1-14(25)21-22-8-9-24(21)13-18-12-20(27-23-18)17-6-4-15(5-7-17)2-3-16-10-19(26)11-16/h4-9,12,14,16,19,25-26H,10-11,13H2,1H3/t14-,16?,19?/m0/s1
InChIKeyYUVXDEPNFBLCSQ-ASFAAARLSA-N
XLogP2.76
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.76
H-Bond Donors ≤ 52
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-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclobutan-1-ol?
The IUPAC name of 3-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclobutan-1-ol (CID 149430001) is 3-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclobutan-1-ol.
What is the SMILES notation for 3-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclobutan-1-ol?
The canonical SMILES for 3-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclobutan-1-ol is C[C@H](O)c1nccn1Cc1cc(-c2ccc(C#CC3CC(O)C3)cc2)on1.
What is the InChIKey of 3-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclobutan-1-ol?
The InChIKey is YUVXDEPNFBLCSQ-ASFAAARLSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14(25)21-22-8-9-24(21)13-18-12-20(27-23-18)17-6-4-15(5-7-17)2-3-16-10-19(26)11-16/h4-9,12,14,16,19,25-26H,10-11,13H2,1H3/t14-,16?,19?/m0/s1.
What are the key properties of 3-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclobutan-1-ol?
3-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclobutan-1-ol has a molecular weight of 363.42 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclobutan-1-ol is sourced from PubChem (CID 149430001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).