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'}

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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).