3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one

C23H26NO5+ — CID 6988249

IUPAC3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one
SMILESCOc1ccc(-c2c(C)oc3c(C[NH+]4CCCC4)c(O)ccc3c2=O)cc1OC
InChIInChI=1S/C23H25NO5/c1-14-21(15-6-9-19(27-2)20(12-15)28-3)22(26)16-7-8-18(25)17(23(16)29-14)13-24-10-4-5-11-24/h6-9,12,25H,4-5,10-11,13H2,1-3H3/p+1
InChIKeyYXWMQHQHHDGNHI-UHFFFAOYSA-O
MW396.46 g/mol
LogP2.67
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one

3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one (PubChem CID 6988249) has the molecular formula C23H26NO5+ and a molecular weight of 396.46 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one
PubChem CID6988249
Molecular FormulaC23H26NO5+
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one
SMILESCOc1ccc(-c2c(C)oc3c(C[NH+]4CCCC4)c(O)ccc3c2=O)cc1OC
InChIInChI=1S/C23H25NO5/c1-14-21(15-6-9-19(27-2)20(12-15)28-3)22(26)16-7-8-18(25)17(23(16)29-14)13-24-10-4-5-11-24/h6-9,12,25H,4-5,10-11,13H2,1-3H3/p+1
InChIKeyYXWMQHQHHDGNHI-UHFFFAOYSA-O
XLogP2.67
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one with MolForge

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

Launch Full Analysis

Related Compounds

3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 6973380
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 6973379
3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one
CID 7094340
7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one
CID 6983942
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one
CID 7088422
8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxy-2-methylchromen-4-one
CID 7540382
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one
CID 6983795
3-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one
CID 134691615
methyl 4-[7-hydroxy-2-methyl-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-3-yl]oxybenzoate
CID 7562300
3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one
CID 7095053
[3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-diethylazanium
CID 6259196
4-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 6953918

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one (CID 6988249) is 3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one is COc1ccc(-c2c(C)oc3c(C[NH+]4CCCC4)c(O)ccc3c2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one?
The InChIKey is YXWMQHQHHDGNHI-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25NO5/c1-14-21(15-6-9-19(27-2)20(12-15)28-3)22(26)16-7-8-18(25)17(23(16)29-14)13-24-10-4-5-11-24/h6-9,12,25H,4-5,10-11,13H2,1-3H3/p+1.
What are the key properties of 3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one?
3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one has a molecular weight of 396.46 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one is sourced from PubChem (CID 6988249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).