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

C27H43NO6S2 — CID 176801874

IUPAC2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-(dipropylamino)butanoate
SMILESCCCN(CCC)CCCC(=O)OCCSSCCOC(=O)Cc1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C27H43NO6S2/c1-3-14-28(15-4-2)16-7-8-25(29)31-18-20-35-36-21-19-32-26(30)22-23-10-12-24(13-11-23)34-27-9-5-6-17-33-27/h10-13,27H,3-9,14-22H2,1-2H3
InChIKeyXVHWRQTZHCQVAY-UHFFFAOYSA-N
MW541.78 g/mol
LogP5.50
Rot. Bonds19

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

2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-(dipropylamino)butanoate (PubChem CID 176801874) has the molecular formula C27H43NO6S2 and a molecular weight of 541.78 g/mol. Its IUPAC name is 2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-(dipropylamino)butanoate.

Molecular Properties

Compound Name2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-(dipropylamino)butanoate
PubChem CID176801874
Molecular FormulaC27H43NO6S2
Molecular Weight541.78 g/mol
Exact Mass541.25
IUPAC Name2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-(dipropylamino)butanoate
SMILESCCCN(CCC)CCCC(=O)OCCSSCCOC(=O)Cc1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C27H43NO6S2/c1-3-14-28(15-4-2)16-7-8-25(29)31-18-20-35-36-21-19-32-26(30)22-23-10-12-24(13-11-23)34-27-9-5-6-17-33-27/h10-13,27H,3-9,14-22H2,1-2H3
InChIKeyXVHWRQTZHCQVAY-UHFFFAOYSA-N
XLogP5.50
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.78
LogP ≤ 55.50
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-(dimethylamino)butanoate
CID 176801875
2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-bromobutanoate
CID 176801825
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 3-(dimethylamino)-2-methylpropanoate
CID 176801850
[4-[2-[2-[2-[4-(dimethylamino)butanoyloxy]ethyldisulfanyl]ethoxy]-2-oxoethyl]phenyl] 2-dodecyltetradecanoate
CID 176801822
ethyl 3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate
CID 142646523
ethyl 2-[4-(oxan-2-yloxy)phenyl]-2-oxoacetate
CID 24722283
methyl-[3-[4-[4-(oxan-2-yloxy)benzoyl]phenyl]propyl]carbamic acid
CID 141293840
ethyl 2-benzyl-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate
CID 69406069
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-(dipropylamino)butanoate?
The IUPAC name of 2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-(dipropylamino)butanoate (CID 176801874) is 2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-(dipropylamino)butanoate.
What is the SMILES notation for 2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-(dipropylamino)butanoate?
The canonical SMILES for 2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-(dipropylamino)butanoate is CCCN(CCC)CCCC(=O)OCCSSCCOC(=O)Cc1ccc(OC2CCCCO2)cc1.
What is the InChIKey of 2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-(dipropylamino)butanoate?
The InChIKey is XVHWRQTZHCQVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43NO6S2/c1-3-14-28(15-4-2)16-7-8-25(29)31-18-20-35-36-21-19-32-26(30)22-23-10-12-24(13-11-23)34-27-9-5-6-17-33-27/h10-13,27H,3-9,14-22H2,1-2H3.
What are the key properties of 2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-(dipropylamino)butanoate?
2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-(dipropylamino)butanoate has a molecular weight of 541.78 g/mol, XLogP of 5.50, 19 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-(dipropylamino)butanoate is sourced from PubChem (CID 176801874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).