[3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-(diethylamino)acetate;hydrochloride

C21H22ClNO5 — CID 71572195

IUPAC[3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-(diethylamino)acetate;hydrochloride
SMILESCCN(CC)CC(=O)Oc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1.Cl
InChIInChI=1S/C21H21NO5.ClH/c1-3-22(4-2)12-20(24)27-16-9-10-17-19(11-16)26-13-18(21(17)25)14-5-7-15(23)8-6-14;/h5-11,13,23H,3-4,12H2,1-2H3;1H
InChIKeyJBQAHEMGEWQPQA-UHFFFAOYSA-N
MW403.86 g/mol
LogP3.83
Rot. Bonds6

About [3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-(diethylamino)acetate;hydrochloride

[3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-(diethylamino)acetate;hydrochloride (PubChem CID 71572195) has the molecular formula C21H22ClNO5 and a molecular weight of 403.86 g/mol. Its IUPAC name is [3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-(diethylamino)acetate;hydrochloride.

Molecular Properties

Compound Name[3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-(diethylamino)acetate;hydrochloride
PubChem CID71572195
Molecular FormulaC21H22ClNO5
Molecular Weight403.86 g/mol
Exact Mass403.12
IUPAC Name[3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-(diethylamino)acetate;hydrochloride
SMILESCCN(CC)CC(=O)Oc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1.Cl
InChIInChI=1S/C21H21NO5.ClH/c1-3-22(4-2)12-20(24)27-16-9-10-17-19(11-16)26-13-18(21(17)25)14-5-7-15(23)8-6-14;/h5-11,13,23H,3-4,12H2,1-2H3;1H
InChIKeyJBQAHEMGEWQPQA-UHFFFAOYSA-N
XLogP3.83
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-(diethylamino)acetate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-(diethylamino)acetate;hydrochloride?
The IUPAC name of [3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-(diethylamino)acetate;hydrochloride (CID 71572195) is [3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-(diethylamino)acetate;hydrochloride.
What is the SMILES notation for [3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-(diethylamino)acetate;hydrochloride?
The canonical SMILES for [3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-(diethylamino)acetate;hydrochloride is CCN(CC)CC(=O)Oc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1.Cl.
What is the InChIKey of [3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-(diethylamino)acetate;hydrochloride?
The InChIKey is JBQAHEMGEWQPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5.ClH/c1-3-22(4-2)12-20(24)27-16-9-10-17-19(11-16)26-13-18(21(17)25)14-5-7-15(23)8-6-14;/h5-11,13,23H,3-4,12H2,1-2H3;1H.
What are the key properties of [3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-(diethylamino)acetate;hydrochloride?
[3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-(diethylamino)acetate;hydrochloride has a molecular weight of 403.86 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-(diethylamino)acetate;hydrochloride is sourced from PubChem (CID 71572195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).