2-but-2-ynoxy-1-[5-fluoro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2,2-dimethoxyethanone

C18H20FN3O4 — CID 167321291

IUPAC2-but-2-ynoxy-1-[5-fluoro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2,2-dimethoxyethanone
SMILESCC#CCOC(OC)(OC)C(=O)c1c(F)nnn1[C@H](C)c1ccccc1
InChIInChI=1S/C18H20FN3O4/c1-5-6-12-26-18(24-3,25-4)16(23)15-17(19)20-21-22(15)13(2)14-10-8-7-9-11-14/h7-11,13H,12H2,1-4H3/t13-/m1/s1
InChIKeyXEEJELXKWDPNSP-CYBMUJFWSA-N
MW361.37 g/mol
LogP2.20
Rot. Bonds8

About 2-but-2-ynoxy-1-[5-fluoro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2,2-dimethoxyethanone

2-but-2-ynoxy-1-[5-fluoro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2,2-dimethoxyethanone (PubChem CID 167321291) has the molecular formula C18H20FN3O4 and a molecular weight of 361.37 g/mol. Its IUPAC name is 2-but-2-ynoxy-1-[5-fluoro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2,2-dimethoxyethanone.

Molecular Properties

Compound Name2-but-2-ynoxy-1-[5-fluoro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2,2-dimethoxyethanone
PubChem CID167321291
Molecular FormulaC18H20FN3O4
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name2-but-2-ynoxy-1-[5-fluoro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2,2-dimethoxyethanone
SMILESCC#CCOC(OC)(OC)C(=O)c1c(F)nnn1[C@H](C)c1ccccc1
InChIInChI=1S/C18H20FN3O4/c1-5-6-12-26-18(24-3,25-4)16(23)15-17(19)20-21-22(15)13(2)14-10-8-7-9-11-14/h7-11,13H,12H2,1-4H3/t13-/m1/s1
InChIKeyXEEJELXKWDPNSP-CYBMUJFWSA-N
XLogP2.20
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2-ethoxy-2,2-dimethoxyethanone
CID 167321392
but-2-ynyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
CID 167321193
S-(2-methyl-3-oxobutan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate
CID 167321577
2,2,2-triethoxy-1-[4-fluoro-1-[(1R)-1-phenylethyl]pyrazol-5-yl]ethanone
CID 167321200
(2-oxocyclohexyl)methyl 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321550
S-[(3-methyloxetan-3-yl)methyl] 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate
CID 167321365
(2-formylcyclohexen-1-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321569
propyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321437
1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone
CID 167321455
1-[3,4-difluoro-1-[(1R)-1-phenylethyl]pyrrol-2-yl]-2,2-diethoxy-2-methoxyethanone
CID 167321523
2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]-2-propan-2-yloxyethanone
CID 167321581
[5-(4-fluorophenyl)-1-(1-phenylethyl)triazol-4-yl]methanol
CID 82206224

Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynoxy-1-[5-fluoro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2,2-dimethoxyethanone?
The IUPAC name of 2-but-2-ynoxy-1-[5-fluoro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2,2-dimethoxyethanone (CID 167321291) is 2-but-2-ynoxy-1-[5-fluoro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2,2-dimethoxyethanone.
What is the SMILES notation for 2-but-2-ynoxy-1-[5-fluoro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2,2-dimethoxyethanone?
The canonical SMILES for 2-but-2-ynoxy-1-[5-fluoro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2,2-dimethoxyethanone is CC#CCOC(OC)(OC)C(=O)c1c(F)nnn1[C@H](C)c1ccccc1.
What is the InChIKey of 2-but-2-ynoxy-1-[5-fluoro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2,2-dimethoxyethanone?
The InChIKey is XEEJELXKWDPNSP-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20FN3O4/c1-5-6-12-26-18(24-3,25-4)16(23)15-17(19)20-21-22(15)13(2)14-10-8-7-9-11-14/h7-11,13H,12H2,1-4H3/t13-/m1/s1.
What are the key properties of 2-but-2-ynoxy-1-[5-fluoro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2,2-dimethoxyethanone?
2-but-2-ynoxy-1-[5-fluoro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2,2-dimethoxyethanone has a molecular weight of 361.37 g/mol, XLogP of 2.20, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynoxy-1-[5-fluoro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2,2-dimethoxyethanone is sourced from PubChem (CID 167321291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).