3-[[(3-ethoxyphenyl)methyl-(2-hydroxyethyl)amino]methyl]chromen-4-one

C21H23NO4 — CID 46987456

IUPAC3-[[(3-ethoxyphenyl)methyl-(2-hydroxyethyl)amino]methyl]chromen-4-one
SMILESCCOc1cccc(CN(CCO)Cc2coc3ccccc3c2=O)c1
InChIInChI=1S/C21H23NO4/c1-2-25-18-7-5-6-16(12-18)13-22(10-11-23)14-17-15-26-20-9-4-3-8-19(20)21(17)24/h3-9,12,15,23H,2,10-11,13-14H2,1H3
InChIKeyHLADENYDGOWKPM-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.19
Rot. Bonds8

About 3-[[(3-ethoxyphenyl)methyl-(2-hydroxyethyl)amino]methyl]chromen-4-one

3-[[(3-ethoxyphenyl)methyl-(2-hydroxyethyl)amino]methyl]chromen-4-one (PubChem CID 46987456) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-[[(3-ethoxyphenyl)methyl-(2-hydroxyethyl)amino]methyl]chromen-4-one.

Molecular Properties

Compound Name3-[[(3-ethoxyphenyl)methyl-(2-hydroxyethyl)amino]methyl]chromen-4-one
PubChem CID46987456
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name3-[[(3-ethoxyphenyl)methyl-(2-hydroxyethyl)amino]methyl]chromen-4-one
SMILESCCOc1cccc(CN(CCO)Cc2coc3ccccc3c2=O)c1
InChIInChI=1S/C21H23NO4/c1-2-25-18-7-5-6-16(12-18)13-22(10-11-23)14-17-15-26-20-9-4-3-8-19(20)21(17)24/h3-9,12,15,23H,2,10-11,13-14H2,1H3
InChIKeyHLADENYDGOWKPM-UHFFFAOYSA-N
XLogP3.19
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3-ethoxyphenyl)methyl-(2-hydroxyethyl)amino]methyl]chromen-4-one?
The IUPAC name of 3-[[(3-ethoxyphenyl)methyl-(2-hydroxyethyl)amino]methyl]chromen-4-one (CID 46987456) is 3-[[(3-ethoxyphenyl)methyl-(2-hydroxyethyl)amino]methyl]chromen-4-one.
What is the SMILES notation for 3-[[(3-ethoxyphenyl)methyl-(2-hydroxyethyl)amino]methyl]chromen-4-one?
The canonical SMILES for 3-[[(3-ethoxyphenyl)methyl-(2-hydroxyethyl)amino]methyl]chromen-4-one is CCOc1cccc(CN(CCO)Cc2coc3ccccc3c2=O)c1.
What is the InChIKey of 3-[[(3-ethoxyphenyl)methyl-(2-hydroxyethyl)amino]methyl]chromen-4-one?
The InChIKey is HLADENYDGOWKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-2-25-18-7-5-6-16(12-18)13-22(10-11-23)14-17-15-26-20-9-4-3-8-19(20)21(17)24/h3-9,12,15,23H,2,10-11,13-14H2,1H3.
What are the key properties of 3-[[(3-ethoxyphenyl)methyl-(2-hydroxyethyl)amino]methyl]chromen-4-one?
3-[[(3-ethoxyphenyl)methyl-(2-hydroxyethyl)amino]methyl]chromen-4-one has a molecular weight of 353.42 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-ethoxyphenyl)methyl-(2-hydroxyethyl)amino]methyl]chromen-4-one is sourced from PubChem (CID 46987456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).