[4-[2-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-5-hydroxybenzoate

C34H39FN4O13 — CID 168846799

About [4-[2-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-5-hydroxybenzoate

[4-[2-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-5-hydroxybenzoate (PubChem CID 168846799) has the molecular formula C34H39FN4O13 and a molecular weight of 730.70 g/mol. Its IUPAC name is [4-[2-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-5-hydroxybenzoate.

Molecular Properties

• Compound Name: [4-[2-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-5-hydroxybenzoate
• PubChem CID: 168846799
• Molecular Formula: C34H39FN4O13
• Molecular Weight: 730.70 g/mol
• Exact Mass: 730.25
• IUPAC Name: [4-[2-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-5-hydroxybenzoate
• SMILES: NCCOCCOCCOCCc1cn(CCOC2c3c(O)cc(O)cc3OC(c3cc(O)c(O)c(O)c3)C2OC(=O)c2cc(O)cc(F)c2)nn1
• InChI: InChI=1S/C34H39FN4O13/c35-21-11-20(12-23(40)15-21)34(46)52-33-31(19-13-26(43)30(45)27(44)14-19)51-28-17-24(41)16-25(42)29(28)32(33)50-6-3-39-18-22(37-38-39)1-4-47-7-9-49-10-8-48-5-2-36/h11-18,31-33,40-45H,1-10,36H2
• InChIKey: ZMAKNJXBPOZBJE-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 250.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.70
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-5-hydroxybenzoate?

The IUPAC name of [4-[2-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-5-hydroxybenzoate (CID 168846799) is [4-[2-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-5-hydroxybenzoate.

What is the SMILES notation for [4-[2-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-5-hydroxybenzoate?

The canonical SMILES for [4-[2-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-5-hydroxybenzoate is NCCOCCOCCOCCc1cn(CCOC2c3c(O)cc(O)cc3OC(c3cc(O)c(O)c(O)c3)C2OC(=O)c2cc(O)cc(F)c2)nn1.

What is the InChIKey of [4-[2-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-5-hydroxybenzoate?

The InChIKey is ZMAKNJXBPOZBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN4O13/c35-21-11-20(12-23(40)15-21)34(46)52-33-31(19-13-26(43)30(45)27(44)14-19)51-28-17-24(41)16-25(42)29(28)32(33)50-6-3-39-18-22(37-38-39)1-4-47-7-9-49-10-8-48-5-2-36/h11-18,31-33,40-45H,1-10,36H2.

What are the key properties of [4-[2-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-5-hydroxybenzoate?

[4-[2-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-5-hydroxybenzoate has a molecular weight of 730.70 g/mol, XLogP of 2.32, 18 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-5-hydroxybenzoate is sourced from PubChem (CID 168846799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).