5-(2,6-difluoro-4-hex-1-ynylphenyl)-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole

C26H29F2N3O3 — CID 163684070

IUPAC5-(2,6-difluoro-4-hex-1-ynylphenyl)-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole
SMILESCCCCC#Cc1cc(F)c(-c2cc(Cn3ccnc3[C@H](C)OC3CCCCO3)no2)c(F)c1
InChIInChI=1S/C26H29F2N3O3/c1-3-4-5-6-9-19-14-21(27)25(22(28)15-19)23-16-20(30-34-23)17-31-12-11-29-26(31)18(2)33-24-10-7-8-13-32-24/h11-12,14-16,18,24H,3-5,7-8,10,13,17H2,1-2H3/t18-,24?/m0/s1
InChIKeyBPKWNUGRCNZFAQ-VEXWJQHLSA-N
MW469.53 g/mol
LogP6.01
Rot. Bonds8

About 5-(2,6-difluoro-4-hex-1-ynylphenyl)-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole

5-(2,6-difluoro-4-hex-1-ynylphenyl)-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole (PubChem CID 163684070) has the molecular formula C26H29F2N3O3 and a molecular weight of 469.53 g/mol. Its IUPAC name is 5-(2,6-difluoro-4-hex-1-ynylphenyl)-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name5-(2,6-difluoro-4-hex-1-ynylphenyl)-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole
PubChem CID163684070
Molecular FormulaC26H29F2N3O3
Molecular Weight469.53 g/mol
Exact Mass469.22
IUPAC Name5-(2,6-difluoro-4-hex-1-ynylphenyl)-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole
SMILESCCCCC#Cc1cc(F)c(-c2cc(Cn3ccnc3[C@H](C)OC3CCCCO3)no2)c(F)c1
InChIInChI=1S/C26H29F2N3O3/c1-3-4-5-6-9-19-14-21(27)25(22(28)15-19)23-16-20(30-34-23)17-31-12-11-29-26(31)18(2)33-24-10-7-8-13-32-24/h11-12,14-16,18,24H,3-5,7-8,10,13,17H2,1-2H3/t18-,24?/m0/s1
InChIKeyBPKWNUGRCNZFAQ-VEXWJQHLSA-N
XLogP6.01
TPSA62.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.53
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-(2,6-difluoro-4-hex-1-ynylphenyl)-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 5-(2,6-difluoro-4-hex-1-ynylphenyl)-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole (CID 163684070) is 5-(2,6-difluoro-4-hex-1-ynylphenyl)-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 5-(2,6-difluoro-4-hex-1-ynylphenyl)-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 5-(2,6-difluoro-4-hex-1-ynylphenyl)-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole is CCCCC#Cc1cc(F)c(-c2cc(Cn3ccnc3[C@H](C)OC3CCCCO3)no2)c(F)c1.
What is the InChIKey of 5-(2,6-difluoro-4-hex-1-ynylphenyl)-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole?
The InChIKey is BPKWNUGRCNZFAQ-VEXWJQHLSA-N. The full InChI is InChI=1S/C26H29F2N3O3/c1-3-4-5-6-9-19-14-21(27)25(22(28)15-19)23-16-20(30-34-23)17-31-12-11-29-26(31)18(2)33-24-10-7-8-13-32-24/h11-12,14-16,18,24H,3-5,7-8,10,13,17H2,1-2H3/t18-,24?/m0/s1.
What are the key properties of 5-(2,6-difluoro-4-hex-1-ynylphenyl)-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole?
5-(2,6-difluoro-4-hex-1-ynylphenyl)-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole has a molecular weight of 469.53 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluoro-4-hex-1-ynylphenyl)-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 163684070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).