(9-oxothioxanthen-4-yl) 3-[2-[4-[1,3-bis(2-prop-2-enoyloxyethoxy)propan-2-yloxy]thiophen-3-yl]oxy-3-(2-prop-2-enoyloxyethoxy)propoxy]propanoate

C41H44O15S2 — CID 167351185

IUPAC(9-oxothioxanthen-4-yl) 3-[2-[4-[1,3-bis(2-prop-2-enoyloxyethoxy)propan-2-yloxy]thiophen-3-yl]oxy-3-(2-prop-2-enoyloxyethoxy)propoxy]propanoate
SMILESC=CC(=O)OCCOCC(COCCOC(=O)C=C)Oc1cscc1OC(COCCOC(=O)C=C)COCCC(=O)Oc1cccc2c(=O)c3ccccc3sc12
InChIInChI=1S/C41H44O15S2/c1-4-36(42)51-19-16-48-23-28(22-47-15-14-39(45)56-32-12-9-11-31-40(46)30-10-7-8-13-35(30)58-41(31)32)54-33-26-57-27-34(33)55-29(24-49-17-20-52-37(43)5-2)25-50-18-21-53-38(44)6-3/h4-13,26-29H,1-3,14-25H2
InChIKeyDLLNZBSUMXSTLN-UHFFFAOYSA-N
MW840.92 g/mol
LogP5.22
Rot. Bonds28

About (9-oxothioxanthen-4-yl) 3-[2-[4-[1,3-bis(2-prop-2-enoyloxyethoxy)propan-2-yloxy]thiophen-3-yl]oxy-3-(2-prop-2-enoyloxyethoxy)propoxy]propanoate

(9-oxothioxanthen-4-yl) 3-[2-[4-[1,3-bis(2-prop-2-enoyloxyethoxy)propan-2-yloxy]thiophen-3-yl]oxy-3-(2-prop-2-enoyloxyethoxy)propoxy]propanoate (PubChem CID 167351185) has the molecular formula C41H44O15S2 and a molecular weight of 840.92 g/mol. Its IUPAC name is (9-oxothioxanthen-4-yl) 3-[2-[4-[1,3-bis(2-prop-2-enoyloxyethoxy)propan-2-yloxy]thiophen-3-yl]oxy-3-(2-prop-2-enoyloxyethoxy)propoxy]propanoate.

Molecular Properties

Compound Name(9-oxothioxanthen-4-yl) 3-[2-[4-[1,3-bis(2-prop-2-enoyloxyethoxy)propan-2-yloxy]thiophen-3-yl]oxy-3-(2-prop-2-enoyloxyethoxy)propoxy]propanoate
PubChem CID167351185
Molecular FormulaC41H44O15S2
Molecular Weight840.92 g/mol
Exact Mass840.21
IUPAC Name(9-oxothioxanthen-4-yl) 3-[2-[4-[1,3-bis(2-prop-2-enoyloxyethoxy)propan-2-yloxy]thiophen-3-yl]oxy-3-(2-prop-2-enoyloxyethoxy)propoxy]propanoate
SMILESC=CC(=O)OCCOCC(COCCOC(=O)C=C)Oc1cscc1OC(COCCOC(=O)C=C)COCCC(=O)Oc1cccc2c(=O)c3ccccc3sc12
InChIInChI=1S/C41H44O15S2/c1-4-36(42)51-19-16-48-23-28(22-47-15-14-39(45)56-32-12-9-11-31-40(46)30-10-7-8-13-35(30)58-41(31)32)54-33-26-57-27-34(33)55-29(24-49-17-20-52-37(43)5-2)25-50-18-21-53-38(44)6-3/h4-13,26-29H,1-3,14-25H2
InChIKeyDLLNZBSUMXSTLN-UHFFFAOYSA-N
XLogP5.22
TPSA177.65 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds28
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.92
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(1,4-dimethyl-9-oxothioxanthen-2-yl) 5-prop-2-enoyloxypentanoate
CID 167351239
3-[2-(9-oxothioxanthen-4-yl)oxyacetyl]oxypropyl but-2-enoate
CID 177308269
4-oxo-4-[2-phenoxy-3-(2-prop-2-enoyloxyethoxy)propoxy]butanoic acid
CID 20588159
[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-3-carboxylate
CID 58385540
[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-1-carboxylate
CID 58325531
2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]ethyl prop-2-enoate;[2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]-2-oxoethyl] prop-2-enoate;2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylethyl prop-2-enoate
CID 167537271
2-(2-ethenoxyethoxy)ethyl prop-2-enoate;1-fluoro-4-hydroxythioxanthen-9-one;2-[2-[1-(1-fluoro-9-oxothioxanthen-4-yl)oxyethoxy]ethoxy]ethyl prop-2-enoate;2,2,2-trifluoroacetic acid
CID 161304240
[2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxymethyl]-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate
CID 170383635
5-(9-oxothioxanthen-1-yl)oxypentan-2-yl prop-2-enoate
CID 177308271
2,3-bis(dibenzothiophen-4-ylsulfanyl)propyl prop-2-enoate
CID 153327392
5-[2-(9-oxothioxanthen-1-yl)oxyacetyl]oxypentan-2-yl prop-2-enoate
CID 177308252
[5-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-1-yl] prop-2-enoate
CID 164944898

Frequently Asked Questions

What is the IUPAC name of (9-oxothioxanthen-4-yl) 3-[2-[4-[1,3-bis(2-prop-2-enoyloxyethoxy)propan-2-yloxy]thiophen-3-yl]oxy-3-(2-prop-2-enoyloxyethoxy)propoxy]propanoate?
The IUPAC name of (9-oxothioxanthen-4-yl) 3-[2-[4-[1,3-bis(2-prop-2-enoyloxyethoxy)propan-2-yloxy]thiophen-3-yl]oxy-3-(2-prop-2-enoyloxyethoxy)propoxy]propanoate (CID 167351185) is (9-oxothioxanthen-4-yl) 3-[2-[4-[1,3-bis(2-prop-2-enoyloxyethoxy)propan-2-yloxy]thiophen-3-yl]oxy-3-(2-prop-2-enoyloxyethoxy)propoxy]propanoate.
What is the SMILES notation for (9-oxothioxanthen-4-yl) 3-[2-[4-[1,3-bis(2-prop-2-enoyloxyethoxy)propan-2-yloxy]thiophen-3-yl]oxy-3-(2-prop-2-enoyloxyethoxy)propoxy]propanoate?
The canonical SMILES for (9-oxothioxanthen-4-yl) 3-[2-[4-[1,3-bis(2-prop-2-enoyloxyethoxy)propan-2-yloxy]thiophen-3-yl]oxy-3-(2-prop-2-enoyloxyethoxy)propoxy]propanoate is C=CC(=O)OCCOCC(COCCOC(=O)C=C)Oc1cscc1OC(COCCOC(=O)C=C)COCCC(=O)Oc1cccc2c(=O)c3ccccc3sc12.
What is the InChIKey of (9-oxothioxanthen-4-yl) 3-[2-[4-[1,3-bis(2-prop-2-enoyloxyethoxy)propan-2-yloxy]thiophen-3-yl]oxy-3-(2-prop-2-enoyloxyethoxy)propoxy]propanoate?
The InChIKey is DLLNZBSUMXSTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44O15S2/c1-4-36(42)51-19-16-48-23-28(22-47-15-14-39(45)56-32-12-9-11-31-40(46)30-10-7-8-13-35(30)58-41(31)32)54-33-26-57-27-34(33)55-29(24-49-17-20-52-37(43)5-2)25-50-18-21-53-38(44)6-3/h4-13,26-29H,1-3,14-25H2.
What are the key properties of (9-oxothioxanthen-4-yl) 3-[2-[4-[1,3-bis(2-prop-2-enoyloxyethoxy)propan-2-yloxy]thiophen-3-yl]oxy-3-(2-prop-2-enoyloxyethoxy)propoxy]propanoate?
(9-oxothioxanthen-4-yl) 3-[2-[4-[1,3-bis(2-prop-2-enoyloxyethoxy)propan-2-yloxy]thiophen-3-yl]oxy-3-(2-prop-2-enoyloxyethoxy)propoxy]propanoate has a molecular weight of 840.92 g/mol, XLogP of 5.22, 28 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (9-oxothioxanthen-4-yl) 3-[2-[4-[1,3-bis(2-prop-2-enoyloxyethoxy)propan-2-yloxy]thiophen-3-yl]oxy-3-(2-prop-2-enoyloxyethoxy)propoxy]propanoate is sourced from PubChem (CID 167351185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).