3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one

C23H26NO5+ — CID 7094340

IUPAC3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one
SMILESCOc1ccc(OC)c(-c2c(C)c3ccc(O)c(C[NH+]4CCCC4)c3oc2=O)c1
InChIInChI=1S/C23H25NO5/c1-14-16-7-8-19(25)18(13-24-10-4-5-11-24)22(16)29-23(26)21(14)17-12-15(27-2)6-9-20(17)28-3/h6-9,12,25H,4-5,10-11,13H2,1-3H3/p+1
InChIKeyIUWSBDNLAWVPPZ-UHFFFAOYSA-O
MW396.46 g/mol
LogP2.67
Rot. Bonds5

About 3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one

3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one (PubChem CID 7094340) has the molecular formula C23H26NO5+ and a molecular weight of 396.46 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one
PubChem CID7094340
Molecular FormulaC23H26NO5+
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one
SMILESCOc1ccc(OC)c(-c2c(C)c3ccc(O)c(C[NH+]4CCCC4)c3oc2=O)c1
InChIInChI=1S/C23H25NO5/c1-14-16-7-8-19(25)18(13-24-10-4-5-11-24)22(16)29-23(26)21(14)17-12-15(27-2)6-9-20(17)28-3/h6-9,12,25H,4-5,10-11,13H2,1-3H3/p+1
InChIKeyIUWSBDNLAWVPPZ-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'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-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-(2,5-dimethoxyphenyl)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one
CID 7095053
[3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium
CID 7094603
3-(2,4-dimethoxyphenyl)-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one
CID 6236204
7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one
CID 7204998
3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one
CID 6236055
3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one
CID 6988249
8-[[benzyl(methyl)amino]methyl]-3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one
CID 6217453
7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one
CID 6983942
3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one
CID 6217099
3-benzyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7574521
8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxy-2-methylchromen-4-one
CID 7540382
methyl 4-[7-hydroxy-2-methyl-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-3-yl]oxybenzoate
CID 7562300

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one (CID 7094340) is 3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one is COc1ccc(OC)c(-c2c(C)c3ccc(O)c(C[NH+]4CCCC4)c3oc2=O)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one?
The InChIKey is IUWSBDNLAWVPPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25NO5/c1-14-16-7-8-19(25)18(13-24-10-4-5-11-24)22(16)29-23(26)21(14)17-12-15(27-2)6-9-20(17)28-3/h6-9,12,25H,4-5,10-11,13H2,1-3H3/p+1.
What are the key properties of 3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one?
3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-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-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one is sourced from PubChem (CID 7094340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).