[3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium

C21H24NO5+ — CID 7094603

IUPAC[3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium
SMILESCOc1ccc(OC)c(-c2c(C)c3ccc(O)c(C[NH+](C)C)c3oc2=O)c1
InChIInChI=1S/C21H23NO5/c1-12-14-7-8-17(23)16(11-22(2)3)20(14)27-21(24)19(12)15-10-13(25-4)6-9-18(15)26-5/h6-10,23H,11H2,1-5H3/p+1
InChIKeyZMBLLHUNANYGNR-UHFFFAOYSA-O
MW370.43 g/mol
LogP2.14
Rot. Bonds5

About [3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium

[3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium (PubChem CID 7094603) has the molecular formula C21H24NO5+ and a molecular weight of 370.43 g/mol. Its IUPAC name is [3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium.

Molecular Properties

Compound Name[3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium
PubChem CID7094603
Molecular FormulaC21H24NO5+
Molecular Weight370.43 g/mol
Exact Mass370.16
IUPAC Name[3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium
SMILESCOc1ccc(OC)c(-c2c(C)c3ccc(O)c(C[NH+](C)C)c3oc2=O)c1
InChIInChI=1S/C21H23NO5/c1-12-14-7-8-17(23)16(11-22(2)3)20(14)27-21(24)19(12)15-10-13(25-4)6-9-18(15)26-5/h6-10,23H,11H2,1-5H3/p+1
InChIKeyZMBLLHUNANYGNR-UHFFFAOYSA-O
XLogP2.14
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one
CID 7094340
3-(2,4-dimethoxyphenyl)-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one
CID 6236204
3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one
CID 6217099
3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one
CID 6236055
[3-(4-chlorophenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium
CID 7204946
8-[[benzyl(methyl)amino]methyl]-3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one
CID 6217453
[7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-8-yl]methyl-dimethylazanium
CID 7523443
3-(2,5-dimethoxyphenyl)-4-methylchromen-2-one;methyl(phenyl)carbamic acid
CID 158615585
(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl-dimethylazanium
CID 6984327
3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one
CID 7095053
7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one
CID 7204998
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-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium?
The IUPAC name of [3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium (CID 7094603) is [3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium.
What is the SMILES notation for [3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium?
The canonical SMILES for [3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium is COc1ccc(OC)c(-c2c(C)c3ccc(O)c(C[NH+](C)C)c3oc2=O)c1.
What is the InChIKey of [3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium?
The InChIKey is ZMBLLHUNANYGNR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23NO5/c1-12-14-7-8-17(23)16(11-22(2)3)20(14)27-21(24)19(12)15-10-13(25-4)6-9-18(15)26-5/h6-10,23H,11H2,1-5H3/p+1.
What are the key properties of [3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium?
[3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium has a molecular weight of 370.43 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium is sourced from PubChem (CID 7094603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).