2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-(dimethylamino)butanoate

C23H35NO6S2 — CID 176801875

IUPAC2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-(dimethylamino)butanoate
SMILESCN(C)CCCC(=O)OCCSSCCOC(=O)Cc1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C23H35NO6S2/c1-24(2)12-5-6-21(25)27-14-16-31-32-17-15-28-22(26)18-19-8-10-20(11-9-19)30-23-7-3-4-13-29-23/h8-11,23H,3-7,12-18H2,1-2H3
InChIKeyOEJHFDFIJKVFDM-UHFFFAOYSA-N
MW485.67 g/mol
LogP3.94
Rot. Bonds15

About 2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-(dimethylamino)butanoate

2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-(dimethylamino)butanoate (PubChem CID 176801875) has the molecular formula C23H35NO6S2 and a molecular weight of 485.67 g/mol. Its IUPAC name is 2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-(dimethylamino)butanoate
PubChem CID176801875
Molecular FormulaC23H35NO6S2
Molecular Weight485.67 g/mol
Exact Mass485.19
IUPAC Name2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-(dimethylamino)butanoate
SMILESCN(C)CCCC(=O)OCCSSCCOC(=O)Cc1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C23H35NO6S2/c1-24(2)12-5-6-21(25)27-14-16-31-32-17-15-28-22(26)18-19-8-10-20(11-9-19)30-23-7-3-4-13-29-23/h8-11,23H,3-7,12-18H2,1-2H3
InChIKeyOEJHFDFIJKVFDM-UHFFFAOYSA-N
XLogP3.94
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.67
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-(dipropylamino)butanoate
CID 176801874
2-[2-[3-(dimethylamino)propyl-methylcarbamoyl]oxyethyldisulfanyl]ethyl 2-[4-(oxan-2-yloxy)phenyl]acetate
CID 176801859
2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-bromobutanoate
CID 176801825
2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 3-(dimethylamino)-2-methylpropanoate
CID 176801850
[4-[2-[2-[2-[4-(dimethylamino)butanoyloxy]ethyldisulfanyl]ethoxy]-2-oxoethyl]phenyl] 2-dodecyltetradecanoate
CID 176801822
methyl-[3-[4-[4-(oxan-2-yloxy)benzoyl]phenyl]propyl]carbamic acid
CID 141293840
2-[2-(dimethylamino)ethoxy]-5-(oxan-2-yloxy)benzaldehyde
CID 87737132
4-(oxan-2-yloxy)benzoic acid
CID 11183645
[4-(oxan-2-yloxy)phenyl]methyl prop-2-enoate
CID 19421220
6-[4-(oxan-2-yloxy)phenoxy]hexan-1-ol
CID 70836225
[4-(oxan-2-yloxy)phenyl]methanethiol
CID 11264585
ethyl 3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate
CID 142646523

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-(dimethylamino)butanoate?
The IUPAC name of 2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-(dimethylamino)butanoate (CID 176801875) is 2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-(dimethylamino)butanoate.
What is the SMILES notation for 2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-(dimethylamino)butanoate?
The canonical SMILES for 2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-(dimethylamino)butanoate is CN(C)CCCC(=O)OCCSSCCOC(=O)Cc1ccc(OC2CCCCO2)cc1.
What is the InChIKey of 2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-(dimethylamino)butanoate?
The InChIKey is OEJHFDFIJKVFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO6S2/c1-24(2)12-5-6-21(25)27-14-16-31-32-17-15-28-22(26)18-19-8-10-20(11-9-19)30-23-7-3-4-13-29-23/h8-11,23H,3-7,12-18H2,1-2H3.
What are the key properties of 2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-(dimethylamino)butanoate?
2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-(dimethylamino)butanoate has a molecular weight of 485.67 g/mol, XLogP of 3.94, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-(dimethylamino)butanoate is sourced from PubChem (CID 176801875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).