[4-[4-[2-[3-(1-hydroxyprop-2-enoxy)propanoyloxy]-3-prop-2-enoyloxypropoxy]benzoyl]oxy-3-(methyliminomethyl)phenyl] 4-[3-prop-2-enoyloxy-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate

C46H47NO18 — CID 134576886

About [4-[4-[2-[3-(1-hydroxyprop-2-enoxy)propanoyloxy]-3-prop-2-enoyloxypropoxy]benzoyl]oxy-3-(methyliminomethyl)phenyl] 4-[3-prop-2-enoyloxy-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate

[4-[4-[2-[3-(1-hydroxyprop-2-enoxy)propanoyloxy]-3-prop-2-enoyloxypropoxy]benzoyl]oxy-3-(methyliminomethyl)phenyl] 4-[3-prop-2-enoyloxy-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate (PubChem CID 134576886) has the molecular formula C46H47NO18 and a molecular weight of 901.87 g/mol. Its IUPAC name is [4-[4-[2-[3-(1-hydroxyprop-2-enoxy)propanoyloxy]-3-prop-2-enoyloxypropoxy]benzoyl]oxy-3-(methyliminomethyl)phenyl] 4-[3-prop-2-enoyloxy-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate.

Molecular Properties

• Compound Name: [4-[4-[2-[3-(1-hydroxyprop-2-enoxy)propanoyloxy]-3-prop-2-enoyloxypropoxy]benzoyl]oxy-3-(methyliminomethyl)phenyl] 4-[3-prop-2-enoyloxy-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate
• PubChem CID: 134576886
• Molecular Formula: C46H47NO18
• Molecular Weight: 901.87 g/mol
• Exact Mass: 901.28
• IUPAC Name: [4-[4-[2-[3-(1-hydroxyprop-2-enoxy)propanoyloxy]-3-prop-2-enoyloxypropoxy]benzoyl]oxy-3-(methyliminomethyl)phenyl] 4-[3-prop-2-enoyloxy-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate
• SMILES: C=CC(=O)OCCC(=O)OC(COC(=O)C=C)COc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC(COC(=O)C=C)OC(=O)CCOC(O)C=C)cc3)c(/C=N/C)c2)cc1
• InChI: InChI=1S/C46H47NO18/c1-6-39(48)56-22-20-43(52)62-36(28-60-41(50)8-3)26-58-33-14-10-30(11-15-33)45(54)64-35-18-19-38(32(24-35)25-47-5)65-46(55)31-12-16-34(17-13-31)59-27-37(29-61-42(51)9-4)63-44(53)21-23-57-40(49)7-2/h6-19,24-25,36-37,40,49H,1-4,20-23,26-29H2,5H3/b47-25+
• InChIKey: WOVQFOXCRMSNGT-OKAIWCTOSA-N
• XLogP: 4.24
• TPSA: 244.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.87
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-[3-(1-hydroxyprop-2-enoxy)propanoyloxy]-3-prop-2-enoyloxypropoxy]benzoyl]oxy-3-(methyliminomethyl)phenyl] 4-[3-prop-2-enoyloxy-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate?

The IUPAC name of [4-[4-[2-[3-(1-hydroxyprop-2-enoxy)propanoyloxy]-3-prop-2-enoyloxypropoxy]benzoyl]oxy-3-(methyliminomethyl)phenyl] 4-[3-prop-2-enoyloxy-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate (CID 134576886) is [4-[4-[2-[3-(1-hydroxyprop-2-enoxy)propanoyloxy]-3-prop-2-enoyloxypropoxy]benzoyl]oxy-3-(methyliminomethyl)phenyl] 4-[3-prop-2-enoyloxy-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate.

What is the SMILES notation for [4-[4-[2-[3-(1-hydroxyprop-2-enoxy)propanoyloxy]-3-prop-2-enoyloxypropoxy]benzoyl]oxy-3-(methyliminomethyl)phenyl] 4-[3-prop-2-enoyloxy-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate?

The canonical SMILES for [4-[4-[2-[3-(1-hydroxyprop-2-enoxy)propanoyloxy]-3-prop-2-enoyloxypropoxy]benzoyl]oxy-3-(methyliminomethyl)phenyl] 4-[3-prop-2-enoyloxy-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate is C=CC(=O)OCCC(=O)OC(COC(=O)C=C)COc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC(COC(=O)C=C)OC(=O)CCOC(O)C=C)cc3)c(/C=N/C)c2)cc1.

What is the InChIKey of [4-[4-[2-[3-(1-hydroxyprop-2-enoxy)propanoyloxy]-3-prop-2-enoyloxypropoxy]benzoyl]oxy-3-(methyliminomethyl)phenyl] 4-[3-prop-2-enoyloxy-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate?

The InChIKey is WOVQFOXCRMSNGT-OKAIWCTOSA-N. The full InChI is InChI=1S/C46H47NO18/c1-6-39(48)56-22-20-43(52)62-36(28-60-41(50)8-3)26-58-33-14-10-30(11-15-33)45(54)64-35-18-19-38(32(24-35)25-47-5)65-46(55)31-12-16-34(17-13-31)59-27-37(29-61-42(51)9-4)63-44(53)21-23-57-40(49)7-2/h6-19,24-25,36-37,40,49H,1-4,20-23,26-29H2,5H3/b47-25+.

What are the key properties of [4-[4-[2-[3-(1-hydroxyprop-2-enoxy)propanoyloxy]-3-prop-2-enoyloxypropoxy]benzoyl]oxy-3-(methyliminomethyl)phenyl] 4-[3-prop-2-enoyloxy-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate?

[4-[4-[2-[3-(1-hydroxyprop-2-enoxy)propanoyloxy]-3-prop-2-enoyloxypropoxy]benzoyl]oxy-3-(methyliminomethyl)phenyl] 4-[3-prop-2-enoyloxy-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate has a molecular weight of 901.87 g/mol, XLogP of 4.24, 28 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[2-[3-(1-hydroxyprop-2-enoxy)propanoyloxy]-3-prop-2-enoyloxypropoxy]benzoyl]oxy-3-(methyliminomethyl)phenyl] 4-[3-prop-2-enoyloxy-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate is sourced from PubChem (CID 134576886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).