methyl 3-[[2-[4-[2-[2-[4-[[2-[[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]methyl-methylamino]ethyl-methylamino]methyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate

C66H66N8O14 — CID 155535686

About methyl 3-[[2-[4-[2-[2-[4-[[2-[[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]methyl-methylamino]ethyl-methylamino]methyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate

methyl 3-[[2-[4-[2-[2-[4-[[2-[[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]methyl-methylamino]ethyl-methylamino]methyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate (PubChem CID 155535686) has the molecular formula C66H66N8O14 and a molecular weight of 1195.30 g/mol. Its IUPAC name is methyl 3-[[2-[4-[2-[2-[4-[[2-[[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]methyl-methylamino]ethyl-methylamino]methyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[2-[4-[2-[2-[4-[[2-[[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]methyl-methylamino]ethyl-methylamino]methyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate
• PubChem CID: 155535686
• Molecular Formula: C66H66N8O14
• Molecular Weight: 1195.30 g/mol
• Exact Mass: 1194.47
• IUPAC Name: methyl 3-[[2-[4-[2-[2-[4-[[2-[[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]methyl-methylamino]ethyl-methylamino]methyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate
• SMILES: COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CN(C)CCN(C)Cc5cn(CCOCCOc6ccc(-c7oc8ccccc8c(=O)c7OCc7cccc(C(=O)OC)c7)cc6)nn5)nn4)cc3)oc3ccccc3c2=O)c1
• InChI: InChI=1S/C66H66N8O14/c1-71(39-51-41-73(69-67-51)29-31-81-33-35-83-53-23-19-47(20-24-53)61-63(59(75)55-15-5-7-17-57(55)87-61)85-43-45-11-9-13-49(37-45)65(77)79-3)27-28-72(2)40-52-42-74(70-68-52)30-32-82-34-36-84-54-25-21-48(22-26-54)62-64(60(76)56-16-6-8-18-58(56)88-62)86-44-46-12-10-14-50(38-46)66(78)80-4/h5-26,37-38,41-42H,27-36,39-40,43-44H2,1-4H3
• InChIKey: VFQBCISACJQDMK-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 236.30 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 31
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.30
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-[2-[2-[4-[[2-[[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]methyl-methylamino]ethyl-methylamino]methyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate?

The IUPAC name of methyl 3-[[2-[4-[2-[2-[4-[[2-[[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]methyl-methylamino]ethyl-methylamino]methyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate (CID 155535686) is methyl 3-[[2-[4-[2-[2-[4-[[2-[[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]methyl-methylamino]ethyl-methylamino]methyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate.

What is the SMILES notation for methyl 3-[[2-[4-[2-[2-[4-[[2-[[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]methyl-methylamino]ethyl-methylamino]methyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate?

The canonical SMILES for methyl 3-[[2-[4-[2-[2-[4-[[2-[[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]methyl-methylamino]ethyl-methylamino]methyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate is COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CN(C)CCN(C)Cc5cn(CCOCCOc6ccc(-c7oc8ccccc8c(=O)c7OCc7cccc(C(=O)OC)c7)cc6)nn5)nn4)cc3)oc3ccccc3c2=O)c1.

What is the InChIKey of methyl 3-[[2-[4-[2-[2-[4-[[2-[[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]methyl-methylamino]ethyl-methylamino]methyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate?

The InChIKey is VFQBCISACJQDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H66N8O14/c1-71(39-51-41-73(69-67-51)29-31-81-33-35-83-53-23-19-47(20-24-53)61-63(59(75)55-15-5-7-17-57(55)87-61)85-43-45-11-9-13-49(37-45)65(77)79-3)27-28-72(2)40-52-42-74(70-68-52)30-32-82-34-36-84-54-25-21-48(22-26-54)62-64(60(76)56-16-6-8-18-58(56)88-62)86-44-46-12-10-14-50(38-46)66(78)80-4/h5-26,37-38,41-42H,27-36,39-40,43-44H2,1-4H3.

What are the key properties of methyl 3-[[2-[4-[2-[2-[4-[[2-[[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]methyl-methylamino]ethyl-methylamino]methyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate?

methyl 3-[[2-[4-[2-[2-[4-[[2-[[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]methyl-methylamino]ethyl-methylamino]methyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate has a molecular weight of 1195.30 g/mol, XLogP of 8.90, 31 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[4-[2-[2-[4-[[2-[[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]methyl-methylamino]ethyl-methylamino]methyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate is sourced from PubChem (CID 155535686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).