7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one

C23H26NO5+ — CID 6983942

IUPAC7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one
SMILESCOc1ccc(Oc2c(C)oc3c(C[NH+]4CCCCC4)c(O)ccc3c2=O)cc1
InChIInChI=1S/C23H25NO5/c1-15-22(29-17-8-6-16(27-2)7-9-17)21(26)18-10-11-20(25)19(23(18)28-15)14-24-12-4-3-5-13-24/h6-11,25H,3-5,12-14H2,1-2H3/p+1
InChIKeyLVFHGHXIWSDNCJ-UHFFFAOYSA-O
MW396.46 g/mol
LogP3.18
Rot. Bonds5

About 7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one

7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one (PubChem CID 6983942) has the molecular formula C23H26NO5+ and a molecular weight of 396.46 g/mol. Its IUPAC name is 7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one.

Molecular Properties

Compound Name7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one
PubChem CID6983942
Molecular FormulaC23H26NO5+
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one
SMILESCOc1ccc(Oc2c(C)oc3c(C[NH+]4CCCCC4)c(O)ccc3c2=O)cc1
InChIInChI=1S/C23H25NO5/c1-15-22(29-17-8-6-16(27-2)7-9-17)21(26)18-10-11-20(25)19(23(18)28-15)14-24-12-4-3-5-13-24/h6-11,25H,3-5,12-14H2,1-2H3/p+1
InChIKeyLVFHGHXIWSDNCJ-UHFFFAOYSA-O
XLogP3.18
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 ≤ 53.18
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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Related Compounds

methyl 4-[7-hydroxy-2-methyl-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-3-yl]oxybenzoate
CID 7562300
8-(azepan-1-ium-1-ylmethyl)-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate
CID 1399766
8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxy-2-methylchromen-4-one
CID 7540382
[7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-8-yl]methyl-dimethylazanium
CID 7523443
3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one
CID 6988249
3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one
CID 7094340
ethyl 1-[[7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate
CID 110275940
8-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7-hydroxy-3-(4-methoxyphenoxy)-2-methylchromen-4-one
CID 95399327
7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one
CID 7204998
8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one
CID 6277023
3-(2-ethoxyphenoxy)-7-hydroxy-2-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one
CID 7523606
4-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 6953918

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one?
The IUPAC name of 7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one (CID 6983942) is 7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one.
What is the SMILES notation for 7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one?
The canonical SMILES for 7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one is COc1ccc(Oc2c(C)oc3c(C[NH+]4CCCCC4)c(O)ccc3c2=O)cc1.
What is the InChIKey of 7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one?
The InChIKey is LVFHGHXIWSDNCJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25NO5/c1-15-22(29-17-8-6-16(27-2)7-9-17)21(26)18-10-11-20(25)19(23(18)28-15)14-24-12-4-3-5-13-24/h6-11,25H,3-5,12-14H2,1-2H3/p+1.
What are the key properties of 7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one?
7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one has a molecular weight of 396.46 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one is sourced from PubChem (CID 6983942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).