3-(1,3-benzodioxol-5-yl)-4-[[3-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4,5-dimethoxyphenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one

C51H61FN4O17 — CID 51003352

IUPAC3-(1,3-benzodioxol-5-yl)-4-[[3-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4,5-dimethoxyphenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCOCCOCCOCCOCc3cn(CCOCCOCCOCCOc4cccnc4F)nn3)c2)cc1
InChIInChI=1S/C51H61FN4O17/c1-59-40-9-7-38(8-10-40)51(58)41(47(50(57)73-51)37-6-11-42-44(32-37)72-35-71-42)29-36-30-45(60-2)48(61-3)46(31-36)70-28-26-67-22-20-64-17-18-65-23-24-68-34-39-33-56(55-54-39)13-14-62-15-16-63-19-21-66-25-27-69-43-5-4-12-53-49(43)52/h4-12,30-33,58H,13-29,34-35H2,1-3H3
InChIKeyFKMCDNBBXIHJCM-UHFFFAOYSA-N
MW1021.06 g/mol
LogP4.74
Rot. Bonds35

About 3-(1,3-benzodioxol-5-yl)-4-[[3-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4,5-dimethoxyphenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one

3-(1,3-benzodioxol-5-yl)-4-[[3-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4,5-dimethoxyphenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one (PubChem CID 51003352) has the molecular formula C51H61FN4O17 and a molecular weight of 1021.06 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[[3-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4,5-dimethoxyphenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-[[3-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4,5-dimethoxyphenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
PubChem CID51003352
Molecular FormulaC51H61FN4O17
Molecular Weight1021.06 g/mol
Exact Mass1020.40
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-[[3-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4,5-dimethoxyphenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCOCCOCCOCCOCc3cn(CCOCCOCCOCCOc4cccnc4F)nn3)c2)cc1
InChIInChI=1S/C51H61FN4O17/c1-59-40-9-7-38(8-10-40)51(58)41(47(50(57)73-51)37-6-11-42-44(32-37)72-35-71-42)29-36-30-45(60-2)48(61-3)46(31-36)70-28-26-67-22-20-64-17-18-65-23-24-68-34-39-33-56(55-54-39)13-14-62-15-16-63-19-21-66-25-27-69-43-5-4-12-53-49(43)52/h4-12,30-33,58H,13-29,34-35H2,1-3H3
InChIKeyFKMCDNBBXIHJCM-UHFFFAOYSA-N
XLogP4.74
TPSA219.35 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds35
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.06
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[[3-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4,5-dimethoxyphenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[[3-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4,5-dimethoxyphenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one (CID 51003352) is 3-(1,3-benzodioxol-5-yl)-4-[[3-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4,5-dimethoxyphenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-[[3-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4,5-dimethoxyphenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-[[3-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4,5-dimethoxyphenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one is COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCOCCOCCOCCOCc3cn(CCOCCOCCOCCOc4cccnc4F)nn3)c2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[[3-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4,5-dimethoxyphenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
The InChIKey is FKMCDNBBXIHJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H61FN4O17/c1-59-40-9-7-38(8-10-40)51(58)41(47(50(57)73-51)37-6-11-42-44(32-37)72-35-71-42)29-36-30-45(60-2)48(61-3)46(31-36)70-28-26-67-22-20-64-17-18-65-23-24-68-34-39-33-56(55-54-39)13-14-62-15-16-63-19-21-66-25-27-69-43-5-4-12-53-49(43)52/h4-12,30-33,58H,13-29,34-35H2,1-3H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[[3-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4,5-dimethoxyphenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
3-(1,3-benzodioxol-5-yl)-4-[[3-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4,5-dimethoxyphenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one has a molecular weight of 1021.06 g/mol, XLogP of 4.74, 35 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-[[3-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4,5-dimethoxyphenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one is sourced from PubChem (CID 51003352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).