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

C20H22ClNO5 — CID 45369663

IUPAC7-hydroxy-8-[(2-methoxyethylamino)methyl]-4-(4-methoxyphenyl)chromen-2-one;hydrochloride
SMILESCOCCNCc1c(O)ccc2c(-c3ccc(OC)cc3)cc(=O)oc12.Cl
InChIInChI=1S/C20H21NO5.ClH/c1-24-10-9-21-12-17-18(22)8-7-15-16(11-19(23)26-20(15)17)13-3-5-14(25-2)6-4-13;/h3-8,11,21-22H,9-10,12H2,1-2H3;1H
InChIKeyYAEMAFMTSDEOSG-UHFFFAOYSA-N
MW391.85 g/mol
LogP3.33
Rot. Bonds7

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

7-hydroxy-8-[(2-methoxyethylamino)methyl]-4-(4-methoxyphenyl)chromen-2-one;hydrochloride (PubChem CID 45369663) has the molecular formula C20H22ClNO5 and a molecular weight of 391.85 g/mol. Its IUPAC name is 7-hydroxy-8-[(2-methoxyethylamino)methyl]-4-(4-methoxyphenyl)chromen-2-one;hydrochloride.

Molecular Properties

Compound Name7-hydroxy-8-[(2-methoxyethylamino)methyl]-4-(4-methoxyphenyl)chromen-2-one;hydrochloride
PubChem CID45369663
Molecular FormulaC20H22ClNO5
Molecular Weight391.85 g/mol
Exact Mass391.12
IUPAC Name7-hydroxy-8-[(2-methoxyethylamino)methyl]-4-(4-methoxyphenyl)chromen-2-one;hydrochloride
SMILESCOCCNCc1c(O)ccc2c(-c3ccc(OC)cc3)cc(=O)oc12.Cl
InChIInChI=1S/C20H21NO5.ClH/c1-24-10-9-21-12-17-18(22)8-7-15-16(11-19(23)26-20(15)17)13-3-5-14(25-2)6-4-13;/h3-8,11,21-22H,9-10,12H2,1-2H3;1H
InChIKeyYAEMAFMTSDEOSG-UHFFFAOYSA-N
XLogP3.33
TPSA80.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2-methoxyethylamino)methyl]chromen-2-one;hydrochloride
CID 45371422
N-(2-methoxyethyl)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetamide
CID 4967565
7-hydroxy-8-[[7-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]methyl]-2-(4-methoxyphenyl)chromen-4-one
CID 91431770
(2S)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylamino]-3-methylbutanoic acid
CID 5449848
8-[(dimethylamino)methyl]-7-hydroxy-4-phenylchromen-2-one
CID 5395997
3-benzyl-7-hydroxy-8-[(3-methoxypropylamino)methyl]-4-methylchromen-2-one;hydrochloride
CID 44668155
3-[(2-methoxyethylamino)methyl]-6-(4-methoxyphenyl)-1H-pyridin-2-one
CID 82518152
8-[[bis(2-methoxyethyl)amino]methyl]-4,7-dihydroxy-3-(4-methoxyphenyl)chromen-2-one
CID 54691371
6-methoxy-4-(4-methoxyphenyl)chromen-2-one
CID 10516997
ethyl (2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoate
CID 1332926
4-(4-fluorophenyl)-7-hydroxy-8-methylchromen-2-one
CID 59814860
7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one
CID 5389371

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-8-[(2-methoxyethylamino)methyl]-4-(4-methoxyphenyl)chromen-2-one;hydrochloride?
The IUPAC name of 7-hydroxy-8-[(2-methoxyethylamino)methyl]-4-(4-methoxyphenyl)chromen-2-one;hydrochloride (CID 45369663) is 7-hydroxy-8-[(2-methoxyethylamino)methyl]-4-(4-methoxyphenyl)chromen-2-one;hydrochloride.
What is the SMILES notation for 7-hydroxy-8-[(2-methoxyethylamino)methyl]-4-(4-methoxyphenyl)chromen-2-one;hydrochloride?
The canonical SMILES for 7-hydroxy-8-[(2-methoxyethylamino)methyl]-4-(4-methoxyphenyl)chromen-2-one;hydrochloride is COCCNCc1c(O)ccc2c(-c3ccc(OC)cc3)cc(=O)oc12.Cl.
What is the InChIKey of 7-hydroxy-8-[(2-methoxyethylamino)methyl]-4-(4-methoxyphenyl)chromen-2-one;hydrochloride?
The InChIKey is YAEMAFMTSDEOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5.ClH/c1-24-10-9-21-12-17-18(22)8-7-15-16(11-19(23)26-20(15)17)13-3-5-14(25-2)6-4-13;/h3-8,11,21-22H,9-10,12H2,1-2H3;1H.
What are the key properties of 7-hydroxy-8-[(2-methoxyethylamino)methyl]-4-(4-methoxyphenyl)chromen-2-one;hydrochloride?
7-hydroxy-8-[(2-methoxyethylamino)methyl]-4-(4-methoxyphenyl)chromen-2-one;hydrochloride has a molecular weight of 391.85 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-8-[(2-methoxyethylamino)methyl]-4-(4-methoxyphenyl)chromen-2-one;hydrochloride is sourced from PubChem (CID 45369663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).