8-(diethylaminomethyl)-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one

C21H23NO4 — CID 5348771

IUPAC8-(diethylaminomethyl)-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one
SMILESCCN(CC)Cc1c(O)ccc2c(=O)c(-c3ccccc3OC)coc12
InChIInChI=1S/C21H23NO4/c1-4-22(5-2)12-16-18(23)11-10-15-20(24)17(13-26-21(15)16)14-8-6-7-9-19(14)25-3/h6-11,13,23H,4-5,12H2,1-3H3
InChIKeyRJVTWANGWOBKQF-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.02
Rot. Bonds6

About 8-(diethylaminomethyl)-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one

8-(diethylaminomethyl)-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one (PubChem CID 5348771) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 8-(diethylaminomethyl)-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name8-(diethylaminomethyl)-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one
PubChem CID5348771
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name8-(diethylaminomethyl)-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one
SMILESCCN(CC)Cc1c(O)ccc2c(=O)c(-c3ccccc3OC)coc12
InChIInChI=1S/C21H23NO4/c1-4-22(5-2)12-16-18(23)11-10-15-20(24)17(13-26-21(15)16)14-8-6-7-9-19(14)25-3/h6-11,13,23H,4-5,12H2,1-3H3
InChIKeyRJVTWANGWOBKQF-UHFFFAOYSA-N
XLogP4.02
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(diethylaminomethyl)-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one?
The IUPAC name of 8-(diethylaminomethyl)-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one (CID 5348771) is 8-(diethylaminomethyl)-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one.
What is the SMILES notation for 8-(diethylaminomethyl)-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one?
The canonical SMILES for 8-(diethylaminomethyl)-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one is CCN(CC)Cc1c(O)ccc2c(=O)c(-c3ccccc3OC)coc12.
What is the InChIKey of 8-(diethylaminomethyl)-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one?
The InChIKey is RJVTWANGWOBKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-4-22(5-2)12-16-18(23)11-10-15-20(24)17(13-26-21(15)16)14-8-6-7-9-19(14)25-3/h6-11,13,23H,4-5,12H2,1-3H3.
What are the key properties of 8-(diethylaminomethyl)-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one?
8-(diethylaminomethyl)-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one has a molecular weight of 353.42 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(diethylaminomethyl)-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one is sourced from PubChem (CID 5348771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).