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

C28H30FNO12 — CID 168846782

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

[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate (PubChem CID 168846782) has the molecular formula C28H30FNO12 and a molecular weight of 591.54 g/mol. Its IUPAC name is [4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate.

Molecular Properties

• Compound Name: [4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate
• PubChem CID: 168846782
• Molecular Formula: C28H30FNO12
• Molecular Weight: 591.54 g/mol
• Exact Mass: 591.18
• IUPAC Name: [4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate
• SMILES: NCCOCCOCCOC1c2c(O)cc(O)cc2OC(c2cc(O)c(O)c(O)c2)C1OC(=O)c1ccc(O)c(F)c1
• InChI: InChI=1S/C28H30FNO12/c29-17-9-14(1-2-18(17)32)28(37)42-27-25(15-10-20(34)24(36)21(35)11-15)41-22-13-16(31)12-19(33)23(22)26(27)40-8-7-39-6-5-38-4-3-30/h1-2,9-13,25-27,31-36H,3-8,30H2
• InChIKey: KLJVOJUKCMWEFF-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 210.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	591.54
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of [4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate (CID 168846782) is [4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-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-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate?

The canonical SMILES for [4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate is NCCOCCOCCOC1c2c(O)cc(O)cc2OC(c2cc(O)c(O)c(O)c2)C1OC(=O)c1ccc(O)c(F)c1.

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

The InChIKey is KLJVOJUKCMWEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO12/c29-17-9-14(1-2-18(17)32)28(37)42-27-25(15-10-20(34)24(36)21(35)11-15)41-22-13-16(31)12-19(33)23(22)26(27)40-8-7-39-6-5-38-4-3-30/h1-2,9-13,25-27,31-36H,3-8,30H2.

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

[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate has a molecular weight of 591.54 g/mol, XLogP of 2.47, 12 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4-hydroxybenzoate is sourced from PubChem (CID 168846782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).