2-(3,4-dihydroxyphenyl)-8-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5,7-trihydroxychromen-4-one

C24H20FNO7 — CID 118720188

IUPAC2-(3,4-dihydroxyphenyl)-8-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5,7-trihydroxychromen-4-one
SMILESO=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(CNCCc3cccc(F)c3)c(O)cc(O)c12
InChIInChI=1S/C24H20FNO7/c25-14-3-1-2-12(8-14)6-7-26-11-15-17(28)10-19(30)20-21(31)22(32)23(33-24(15)20)13-4-5-16(27)18(29)9-13/h1-5,8-10,26-30,32H,6-7,11H2
InChIKeyYQOLTKHWGNJSMF-UHFFFAOYSA-N
MW453.42 g/mol
LogP3.46
Rot. Bonds6

About 2-(3,4-dihydroxyphenyl)-8-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5,7-trihydroxychromen-4-one

2-(3,4-dihydroxyphenyl)-8-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5,7-trihydroxychromen-4-one (PubChem CID 118720188) has the molecular formula C24H20FNO7 and a molecular weight of 453.42 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-8-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5,7-trihydroxychromen-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-8-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5,7-trihydroxychromen-4-one
PubChem CID118720188
Molecular FormulaC24H20FNO7
Molecular Weight453.42 g/mol
Exact Mass453.12
IUPAC Name2-(3,4-dihydroxyphenyl)-8-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5,7-trihydroxychromen-4-one
SMILESO=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(CNCCc3cccc(F)c3)c(O)cc(O)c12
InChIInChI=1S/C24H20FNO7/c25-14-3-1-2-12(8-14)6-7-26-11-15-17(28)10-19(30)20-21(31)22(32)23(33-24(15)20)13-4-5-16(27)18(29)9-13/h1-5,8-10,26-30,32H,6-7,11H2
InChIKeyYQOLTKHWGNJSMF-UHFFFAOYSA-N
XLogP3.46
TPSA143.39 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.42
LogP ≤ 53.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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 2-(3,4-dihydroxyphenyl)-8-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5,7-trihydroxychromen-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-8-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5,7-trihydroxychromen-4-one (CID 118720188) is 2-(3,4-dihydroxyphenyl)-8-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5,7-trihydroxychromen-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-8-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5,7-trihydroxychromen-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-8-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5,7-trihydroxychromen-4-one is O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(CNCCc3cccc(F)c3)c(O)cc(O)c12.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-8-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5,7-trihydroxychromen-4-one?
The InChIKey is YQOLTKHWGNJSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO7/c25-14-3-1-2-12(8-14)6-7-26-11-15-17(28)10-19(30)20-21(31)22(32)23(33-24(15)20)13-4-5-16(27)18(29)9-13/h1-5,8-10,26-30,32H,6-7,11H2.
What are the key properties of 2-(3,4-dihydroxyphenyl)-8-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5,7-trihydroxychromen-4-one?
2-(3,4-dihydroxyphenyl)-8-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5,7-trihydroxychromen-4-one has a molecular weight of 453.42 g/mol, XLogP of 3.46, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-8-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5,7-trihydroxychromen-4-one is sourced from PubChem (CID 118720188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).