2-[(1S)-1-(4-ethynylphenyl)-2-[2-(oxan-2-yloxy)ethoxy]ethoxy]oxane

C22H30O5 — CID 90436115

IUPAC2-[(1S)-1-(4-ethynylphenyl)-2-[2-(oxan-2-yloxy)ethoxy]ethoxy]oxane
SMILESC#Cc1ccc([C@@H](COCCOC2CCCCO2)OC2CCCCO2)cc1
InChIInChI=1S/C22H30O5/c1-2-18-9-11-19(12-10-18)20(27-22-8-4-6-14-25-22)17-23-15-16-26-21-7-3-5-13-24-21/h1,9-12,20-22H,3-8,13-17H2/t20-,21?,22?/m1/s1
InChIKeyUYORJOQZRRVZDP-ITAUSPCMSA-N
MW374.48 g/mol
LogP3.81
Rot. Bonds9

About 2-[(1S)-1-(4-ethynylphenyl)-2-[2-(oxan-2-yloxy)ethoxy]ethoxy]oxane

2-[(1S)-1-(4-ethynylphenyl)-2-[2-(oxan-2-yloxy)ethoxy]ethoxy]oxane (PubChem CID 90436115) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is 2-[(1S)-1-(4-ethynylphenyl)-2-[2-(oxan-2-yloxy)ethoxy]ethoxy]oxane.

Molecular Properties

Compound Name2-[(1S)-1-(4-ethynylphenyl)-2-[2-(oxan-2-yloxy)ethoxy]ethoxy]oxane
PubChem CID90436115
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name2-[(1S)-1-(4-ethynylphenyl)-2-[2-(oxan-2-yloxy)ethoxy]ethoxy]oxane
SMILESC#Cc1ccc([C@@H](COCCOC2CCCCO2)OC2CCCCO2)cc1
InChIInChI=1S/C22H30O5/c1-2-18-9-11-19(12-10-18)20(27-22-8-4-6-14-25-22)17-23-15-16-26-21-7-3-5-13-24-21/h1,9-12,20-22H,3-8,13-17H2/t20-,21?,22?/m1/s1
InChIKeyUYORJOQZRRVZDP-ITAUSPCMSA-N
XLogP3.81
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2S)-2-(4-ethynylphenyl)-2-(oxan-2-yloxy)ethanol
CID 118658427
2-[6-(4-ethynylphenoxy)hexoxy]oxane
CID 22709077
2-[2-(4-prop-2-ynoxybutoxy)ethoxy]oxane
CID 170636909
(2S)-N,2-dimethyl-2-[methyl-[4-[2-[4-[1-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)propoxy]ethyl]phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide
CID 118885092
2-[2-(2-phenoxyethoxy)ethoxy]oxane
CID 68537956
1,3-bis[4-(oxan-2-yloxy)butoxy]propan-2-ol
CID 171403121
2-(3-prop-2-ynoxypropoxy)oxane
CID 14141844
2-[2-(4-prop-2-ynoxybut-2-ynoxy)ethoxy]oxane
CID 154684235
[2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate
CID 18003711
2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365
[2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate
CID 18003721
2-(3-phenylhex-5-ynoxy)oxane
CID 10658882

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(4-ethynylphenyl)-2-[2-(oxan-2-yloxy)ethoxy]ethoxy]oxane?
The IUPAC name of 2-[(1S)-1-(4-ethynylphenyl)-2-[2-(oxan-2-yloxy)ethoxy]ethoxy]oxane (CID 90436115) is 2-[(1S)-1-(4-ethynylphenyl)-2-[2-(oxan-2-yloxy)ethoxy]ethoxy]oxane.
What is the SMILES notation for 2-[(1S)-1-(4-ethynylphenyl)-2-[2-(oxan-2-yloxy)ethoxy]ethoxy]oxane?
The canonical SMILES for 2-[(1S)-1-(4-ethynylphenyl)-2-[2-(oxan-2-yloxy)ethoxy]ethoxy]oxane is C#Cc1ccc([C@@H](COCCOC2CCCCO2)OC2CCCCO2)cc1.
What is the InChIKey of 2-[(1S)-1-(4-ethynylphenyl)-2-[2-(oxan-2-yloxy)ethoxy]ethoxy]oxane?
The InChIKey is UYORJOQZRRVZDP-ITAUSPCMSA-N. The full InChI is InChI=1S/C22H30O5/c1-2-18-9-11-19(12-10-18)20(27-22-8-4-6-14-25-22)17-23-15-16-26-21-7-3-5-13-24-21/h1,9-12,20-22H,3-8,13-17H2/t20-,21?,22?/m1/s1.
What are the key properties of 2-[(1S)-1-(4-ethynylphenyl)-2-[2-(oxan-2-yloxy)ethoxy]ethoxy]oxane?
2-[(1S)-1-(4-ethynylphenyl)-2-[2-(oxan-2-yloxy)ethoxy]ethoxy]oxane has a molecular weight of 374.48 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(4-ethynylphenyl)-2-[2-(oxan-2-yloxy)ethoxy]ethoxy]oxane is sourced from PubChem (CID 90436115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).