2-[2-[1-[2-[1-[2-[2-(1-hydroxyprop-2-enoxy)ethoxy]ethoxy]ethoxymethyl]-2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]-3-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate

C46H63NO18S — CID 137384220

About 2-[2-[1-[2-[1-[2-[2-(1-hydroxyprop-2-enoxy)ethoxy]ethoxy]ethoxymethyl]-2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]-3-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate

2-[2-[1-[2-[1-[2-[2-(1-hydroxyprop-2-enoxy)ethoxy]ethoxy]ethoxymethyl]-2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]-3-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate (PubChem CID 137384220) has the molecular formula C46H63NO18S and a molecular weight of 950.07 g/mol. Its IUPAC name is 2-[2-[1-[2-[1-[2-[2-(1-hydroxyprop-2-enoxy)ethoxy]ethoxy]ethoxymethyl]-2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]-3-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-[2-[1-[2-[1-[2-[2-(1-hydroxyprop-2-enoxy)ethoxy]ethoxy]ethoxymethyl]-2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]-3-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate
• PubChem CID: 137384220
• Molecular Formula: C46H63NO18S
• Molecular Weight: 950.07 g/mol
• Exact Mass: 949.38
• IUPAC Name: 2-[2-[1-[2-[1-[2-[2-(1-hydroxyprop-2-enoxy)ethoxy]ethoxy]ethoxymethyl]-2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]-3-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate
• SMILES: C=CC(=O)OCCOCCOC(C)OCC(COC(C)OCCOCCOC(=O)C=C)(COC(C)OCCOCCOC(O)C=C)NC(=O)COc1ccc2sc3ccccc3c(=O)c2c1
• InChI: InChI=1S/C46H63NO18S/c1-7-42(49)59-25-19-53-16-22-56-33(4)63-30-46(31-64-34(5)57-23-17-54-20-26-60-43(50)8-2,32-65-35(6)58-24-18-55-21-27-61-44(51)9-3)47-41(48)29-62-36-14-15-40-38(28-36)45(52)37-12-10-11-13-39(37)66-40/h7-15,28,33-35,42,49H,1-3,16-27,29-32H2,4-6H3,(H,47,48)
• InChIKey: GSWCTHYGNFCFPO-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 220.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 38
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.07
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[2-[1-[2-[2-(1-hydroxyprop-2-enoxy)ethoxy]ethoxy]ethoxymethyl]-2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]-3-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate?

The IUPAC name of 2-[2-[1-[2-[1-[2-[2-(1-hydroxyprop-2-enoxy)ethoxy]ethoxy]ethoxymethyl]-2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]-3-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate (CID 137384220) is 2-[2-[1-[2-[1-[2-[2-(1-hydroxyprop-2-enoxy)ethoxy]ethoxy]ethoxymethyl]-2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]-3-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate.

What is the SMILES notation for 2-[2-[1-[2-[1-[2-[2-(1-hydroxyprop-2-enoxy)ethoxy]ethoxy]ethoxymethyl]-2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]-3-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate?

The canonical SMILES for 2-[2-[1-[2-[1-[2-[2-(1-hydroxyprop-2-enoxy)ethoxy]ethoxy]ethoxymethyl]-2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]-3-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate is C=CC(=O)OCCOCCOC(C)OCC(COC(C)OCCOCCOC(=O)C=C)(COC(C)OCCOCCOC(O)C=C)NC(=O)COc1ccc2sc3ccccc3c(=O)c2c1.

What is the InChIKey of 2-[2-[1-[2-[1-[2-[2-(1-hydroxyprop-2-enoxy)ethoxy]ethoxy]ethoxymethyl]-2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]-3-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate?

The InChIKey is GSWCTHYGNFCFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H63NO18S/c1-7-42(49)59-25-19-53-16-22-56-33(4)63-30-46(31-64-34(5)57-23-17-54-20-26-60-43(50)8-2,32-65-35(6)58-24-18-55-21-27-61-44(51)9-3)47-41(48)29-62-36-14-15-40-38(28-36)45(52)37-12-10-11-13-39(37)66-40/h7-15,28,33-35,42,49H,1-3,16-27,29-32H2,4-6H3,(H,47,48).

What are the key properties of 2-[2-[1-[2-[1-[2-[2-(1-hydroxyprop-2-enoxy)ethoxy]ethoxy]ethoxymethyl]-2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]-3-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate?

2-[2-[1-[2-[1-[2-[2-(1-hydroxyprop-2-enoxy)ethoxy]ethoxy]ethoxymethyl]-2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]-3-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate has a molecular weight of 950.07 g/mol, XLogP of 3.82, 38 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-[2-[1-[2-[2-(1-hydroxyprop-2-enoxy)ethoxy]ethoxy]ethoxymethyl]-2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]-3-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate is sourced from PubChem (CID 137384220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).