3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(2-methoxyethylamino)methyl]chromen-2-one;hydrochloride

C21H24ClNO6 — CID 45371422

IUPAC3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(2-methoxyethylamino)methyl]chromen-2-one;hydrochloride
SMILESCOCCNCc1c(O)ccc2cc(-c3ccc(OC)c(OC)c3)c(=O)oc12.Cl
InChIInChI=1S/C21H23NO6.ClH/c1-25-9-8-22-12-16-17(23)6-4-14-10-15(21(24)28-20(14)16)13-5-7-18(26-2)19(11-13)27-3;/h4-7,10-11,22-23H,8-9,12H2,1-3H3;1H
InChIKeyWWNWVFHFWDHWNV-UHFFFAOYSA-N
MW421.88 g/mol
LogP3.34
Rot. Bonds8

About 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(2-methoxyethylamino)methyl]chromen-2-one;hydrochloride

3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(2-methoxyethylamino)methyl]chromen-2-one;hydrochloride (PubChem CID 45371422) has the molecular formula C21H24ClNO6 and a molecular weight of 421.88 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(2-methoxyethylamino)methyl]chromen-2-one;hydrochloride.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(2-methoxyethylamino)methyl]chromen-2-one;hydrochloride
PubChem CID45371422
Molecular FormulaC21H24ClNO6
Molecular Weight421.88 g/mol
Exact Mass421.13
IUPAC Name3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(2-methoxyethylamino)methyl]chromen-2-one;hydrochloride
SMILESCOCCNCc1c(O)ccc2cc(-c3ccc(OC)c(OC)c3)c(=O)oc12.Cl
InChIInChI=1S/C21H23NO6.ClH/c1-25-9-8-22-12-16-17(23)6-4-14-10-15(21(24)28-20(14)16)13-5-7-18(26-2)19(11-13)27-3;/h4-7,10-11,22-23H,8-9,12H2,1-3H3;1H
InChIKeyWWNWVFHFWDHWNV-UHFFFAOYSA-N
XLogP3.34
TPSA90.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one
CID 6983795
7-hydroxy-8-[(2-methoxyethylamino)methyl]-4-(4-methoxyphenyl)chromen-2-one;hydrochloride
CID 45369663
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one
CID 7204977
8-[[bis(2-methoxyethyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one
CID 6236047
16-(3,4-dimethoxyphenyl)-2,5,8,11,14-pentaoxatricyclo[10.8.0.013,18]icosa-1(12),13(18),16,19-tetraen-15-one
CID 101389724
3-(3,4-dimethoxyphenyl)-7-(2-methylprop-2-enoxy)chromen-2-one
CID 1424965
3-benzyl-7-hydroxy-8-[(3-methoxypropylamino)methyl]-4-methylchromen-2-one;hydrochloride
CID 44668155
2-(3,4-dimethoxyphenyl)benzo[f]chromen-3-one
CID 747847
[3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] methanesulfonate
CID 7198451
3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one
CID 7095053
3-(2,4-dimethoxyphenyl)-7-hydroxy-8-prop-2-enylchromen-2-one
CID 71494550
3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 6235877

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(2-methoxyethylamino)methyl]chromen-2-one;hydrochloride?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(2-methoxyethylamino)methyl]chromen-2-one;hydrochloride (CID 45371422) is 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(2-methoxyethylamino)methyl]chromen-2-one;hydrochloride.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(2-methoxyethylamino)methyl]chromen-2-one;hydrochloride?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(2-methoxyethylamino)methyl]chromen-2-one;hydrochloride is COCCNCc1c(O)ccc2cc(-c3ccc(OC)c(OC)c3)c(=O)oc12.Cl.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(2-methoxyethylamino)methyl]chromen-2-one;hydrochloride?
The InChIKey is WWNWVFHFWDHWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6.ClH/c1-25-9-8-22-12-16-17(23)6-4-14-10-15(21(24)28-20(14)16)13-5-7-18(26-2)19(11-13)27-3;/h4-7,10-11,22-23H,8-9,12H2,1-3H3;1H.
What are the key properties of 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(2-methoxyethylamino)methyl]chromen-2-one;hydrochloride?
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(2-methoxyethylamino)methyl]chromen-2-one;hydrochloride has a molecular weight of 421.88 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(2-methoxyethylamino)methyl]chromen-2-one;hydrochloride is sourced from PubChem (CID 45371422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).