(2S)-1-(4-fluorophenoxy)-5-methyl-9-(oxan-2-yloxy)non-6-yn-2-ol

C21H29FO4 — CID 59048733

IUPAC(2S)-1-(4-fluorophenoxy)-5-methyl-9-(oxan-2-yloxy)non-6-yn-2-ol
SMILESCC(C#CCCOC1CCCCO1)CC[C@H](O)COc1ccc(F)cc1
InChIInChI=1S/C21H29FO4/c1-17(6-2-4-14-24-21-7-3-5-15-25-21)8-11-19(23)16-26-20-12-9-18(22)10-13-20/h9-10,12-13,17,19,21,23H,3-5,7-8,11,14-16H2,1H3/t17?,19-,21?/m0/s1
InChIKeyGJAZQLQZDSCPHZ-BIXGBWIQSA-N
MW364.46 g/mol
LogP3.92
Rot. Bonds9

About (2S)-1-(4-fluorophenoxy)-5-methyl-9-(oxan-2-yloxy)non-6-yn-2-ol

(2S)-1-(4-fluorophenoxy)-5-methyl-9-(oxan-2-yloxy)non-6-yn-2-ol (PubChem CID 59048733) has the molecular formula C21H29FO4 and a molecular weight of 364.46 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenoxy)-5-methyl-9-(oxan-2-yloxy)non-6-yn-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-fluorophenoxy)-5-methyl-9-(oxan-2-yloxy)non-6-yn-2-ol
PubChem CID59048733
Molecular FormulaC21H29FO4
Molecular Weight364.46 g/mol
Exact Mass364.20
IUPAC Name(2S)-1-(4-fluorophenoxy)-5-methyl-9-(oxan-2-yloxy)non-6-yn-2-ol
SMILESCC(C#CCCOC1CCCCO1)CC[C@H](O)COc1ccc(F)cc1
InChIInChI=1S/C21H29FO4/c1-17(6-2-4-14-24-21-7-3-5-15-25-21)8-11-19(23)16-26-20-12-9-18(22)10-13-20/h9-10,12-13,17,19,21,23H,3-5,7-8,11,14-16H2,1H3/t17?,19-,21?/m0/s1
InChIKeyGJAZQLQZDSCPHZ-BIXGBWIQSA-N
XLogP3.92
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(4-fluorophenoxy)-5-(oxan-2-yloxy)pentan-2-yl] acetate
CID 22759299
(2S)-1-(4-fluorophenoxy)hexane-2,5-diol;[(5S)-6-(4-fluorophenoxy)-5-hydroxyhexan-2-yl] acetate;(8S)-9-(4-fluorophenoxy)-5-methylnon-3-yne-1,8-diol;(2S)-1-(4-fluorophenoxy)-5-methyl-9-phosphanyloxynon-6-yn-2-ol;tritium monohydride
CID 158817169
5-[(2S)-oxan-2-yl]oxypent-2-yn-1-ol
CID 99460007
(4R)-4-methyl-5-(oxan-2-yloxy)pent-2-yn-1-ol
CID 130694780
4-(oxan-2-yloxy)but-1-ynyl-[4-(trifluoromethylsulfonyloxy)phenyl]iodanium
CID 101085180
dimethyl-[4-(oxan-2-yloxy)but-1-ynyl]-(3,3,3-trifluoropropyl)silane
CID 22717499
1-(4-fluorophenoxy)-4-methylpentan-2-ol
CID 117241745
1,3-bis(4-fluorophenoxy)propan-2-ol
CID 109412822
2-[6-(4-ethynylphenoxy)hexoxy]oxane
CID 22709077
(2S)-5-(benzenesulfonyl)-1-(4-fluorophenoxy)hexan-2-ol
CID 59048736
1-(4-fluorophenoxy)-3-methoxypropan-2-ol
CID 86691234
2-(2-phenoxyethoxy)oxane
CID 11736193

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluorophenoxy)-5-methyl-9-(oxan-2-yloxy)non-6-yn-2-ol?
The IUPAC name of (2S)-1-(4-fluorophenoxy)-5-methyl-9-(oxan-2-yloxy)non-6-yn-2-ol (CID 59048733) is (2S)-1-(4-fluorophenoxy)-5-methyl-9-(oxan-2-yloxy)non-6-yn-2-ol.
What is the SMILES notation for (2S)-1-(4-fluorophenoxy)-5-methyl-9-(oxan-2-yloxy)non-6-yn-2-ol?
The canonical SMILES for (2S)-1-(4-fluorophenoxy)-5-methyl-9-(oxan-2-yloxy)non-6-yn-2-ol is CC(C#CCCOC1CCCCO1)CC[C@H](O)COc1ccc(F)cc1.
What is the InChIKey of (2S)-1-(4-fluorophenoxy)-5-methyl-9-(oxan-2-yloxy)non-6-yn-2-ol?
The InChIKey is GJAZQLQZDSCPHZ-BIXGBWIQSA-N. The full InChI is InChI=1S/C21H29FO4/c1-17(6-2-4-14-24-21-7-3-5-15-25-21)8-11-19(23)16-26-20-12-9-18(22)10-13-20/h9-10,12-13,17,19,21,23H,3-5,7-8,11,14-16H2,1H3/t17?,19-,21?/m0/s1.
What are the key properties of (2S)-1-(4-fluorophenoxy)-5-methyl-9-(oxan-2-yloxy)non-6-yn-2-ol?
(2S)-1-(4-fluorophenoxy)-5-methyl-9-(oxan-2-yloxy)non-6-yn-2-ol has a molecular weight of 364.46 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-fluorophenoxy)-5-methyl-9-(oxan-2-yloxy)non-6-yn-2-ol is sourced from PubChem (CID 59048733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).