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

C37H45FN4O15 — CID 168846778

IUPAC[4-[[1-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate
SMILESNCCOCCOCCOCCOCCOCCn1cc(COC2c3c(O)cc(O)cc3OC(c3cc(O)c(O)c(O)c3)C2OC(=O)c2ccc(O)c(F)c2)nn1
InChIInChI=1S/C37H45FN4O15/c38-26-15-22(1-2-27(26)44)37(49)57-36-34(23-16-29(46)33(48)30(47)17-23)56-31-19-25(43)18-28(45)32(31)35(36)55-21-24-20-42(41-40-24)4-6-51-8-10-53-12-14-54-13-11-52-9-7-50-5-3-39/h1-2,15-20,34-36,43-48H,3-14,21,39H2
InChIKeyPXMMOLWBHGMCSS-UHFFFAOYSA-N
MW804.78 g/mol
LogP2.31
Rot. Bonds23

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

[4-[[1-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate (PubChem CID 168846778) has the molecular formula C37H45FN4O15 and a molecular weight of 804.78 g/mol. Its IUPAC name is [4-[[1-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate.

Molecular Properties

Compound Name[4-[[1-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate
PubChem CID168846778
Molecular FormulaC37H45FN4O15
Molecular Weight804.78 g/mol
Exact Mass804.29
IUPAC Name[4-[[1-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate
SMILESNCCOCCOCCOCCOCCOCCn1cc(COC2c3c(O)cc(O)cc3OC(c3cc(O)c(O)c(O)c3)C2OC(=O)c2ccc(O)c(F)c2)nn1
InChIInChI=1S/C37H45FN4O15/c38-26-15-22(1-2-27(26)44)37(49)57-36-34(23-16-29(46)33(48)30(47)17-23)56-31-19-25(43)18-28(45)32(31)35(36)55-21-24-20-42(41-40-24)4-6-51-8-10-53-12-14-54-13-11-52-9-7-50-5-3-39/h1-2,15-20,34-36,43-48H,3-14,21,39H2
InChIKeyPXMMOLWBHGMCSS-UHFFFAOYSA-N
XLogP2.31
TPSA269.02 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.78
LogP ≤ 52.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[1-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate?
The IUPAC name of [4-[[1-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate (CID 168846778) is [4-[[1-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate.
What is the SMILES notation for [4-[[1-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate?
The canonical SMILES for [4-[[1-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate is NCCOCCOCCOCCOCCOCCn1cc(COC2c3c(O)cc(O)cc3OC(c3cc(O)c(O)c(O)c3)C2OC(=O)c2ccc(O)c(F)c2)nn1.
What is the InChIKey of [4-[[1-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate?
The InChIKey is PXMMOLWBHGMCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45FN4O15/c38-26-15-22(1-2-27(26)44)37(49)57-36-34(23-16-29(46)33(48)30(47)17-23)56-31-19-25(43)18-28(45)32(31)35(36)55-21-24-20-42(41-40-24)4-6-51-8-10-53-12-14-54-13-11-52-9-7-50-5-3-39/h1-2,15-20,34-36,43-48H,3-14,21,39H2.
What are the key properties of [4-[[1-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate?
[4-[[1-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate has a molecular weight of 804.78 g/mol, XLogP of 2.31, 23 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate is sourced from PubChem (CID 168846778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).