methyl 4-[7-hydroxy-2-methyl-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-3-yl]oxybenzoate

C23H24NO6+ — CID 7562300

IUPACmethyl 4-[7-hydroxy-2-methyl-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-3-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2c(C)oc3c(C[NH+]4CCCC4)c(O)ccc3c2=O)cc1
InChIInChI=1S/C23H23NO6/c1-14-21(30-16-7-5-15(6-8-16)23(27)28-2)20(26)17-9-10-19(25)18(22(17)29-14)13-24-11-3-4-12-24/h5-10,25H,3-4,11-13H2,1-2H3/p+1
InChIKeyXUAZQURTRMZSAK-UHFFFAOYSA-O
MW410.45 g/mol
LogP2.56
Rot. Bonds5

About methyl 4-[7-hydroxy-2-methyl-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-3-yl]oxybenzoate

methyl 4-[7-hydroxy-2-methyl-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-3-yl]oxybenzoate (PubChem CID 7562300) has the molecular formula C23H24NO6+ and a molecular weight of 410.45 g/mol. Its IUPAC name is methyl 4-[7-hydroxy-2-methyl-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-3-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[7-hydroxy-2-methyl-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-3-yl]oxybenzoate
PubChem CID7562300
Molecular FormulaC23H24NO6+
Molecular Weight410.45 g/mol
Exact Mass410.16
IUPAC Namemethyl 4-[7-hydroxy-2-methyl-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-3-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2c(C)oc3c(C[NH+]4CCCC4)c(O)ccc3c2=O)cc1
InChIInChI=1S/C23H23NO6/c1-14-21(30-16-7-5-15(6-8-16)23(27)28-2)20(26)17-9-10-19(25)18(22(17)29-14)13-24-11-3-4-12-24/h5-10,25H,3-4,11-13H2,1-2H3/p+1
InChIKeyXUAZQURTRMZSAK-UHFFFAOYSA-O
XLogP2.56
TPSA90.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[7-hydroxy-2-methyl-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-3-yl]oxybenzoate with MolForge

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Related Compounds

7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one
CID 6983942
8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxy-2-methylchromen-4-one
CID 7540382
8-(azepan-1-ium-1-ylmethyl)-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate
CID 1399766
methyl 4-[7-hydroxy-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate
CID 7530357
[7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-8-yl]methyl-dimethylazanium
CID 7523443
ethyl 4-[7-hydroxy-2-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate
CID 40954795
methyl 4-[(2-methyl-4-oxo-9-propan-2-yl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl)oxy]benzoate
CID 42581941
3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one
CID 6988249
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
3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one
CID 7094340
[4-oxo-8-(piperidin-1-ium-1-ylmethyl)-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-tert-butylbenzoate
CID 7905441

Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-hydroxy-2-methyl-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-3-yl]oxybenzoate?
The IUPAC name of methyl 4-[7-hydroxy-2-methyl-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-3-yl]oxybenzoate (CID 7562300) is methyl 4-[7-hydroxy-2-methyl-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-3-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[7-hydroxy-2-methyl-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-3-yl]oxybenzoate?
The canonical SMILES for methyl 4-[7-hydroxy-2-methyl-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-3-yl]oxybenzoate is COC(=O)c1ccc(Oc2c(C)oc3c(C[NH+]4CCCC4)c(O)ccc3c2=O)cc1.
What is the InChIKey of methyl 4-[7-hydroxy-2-methyl-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-3-yl]oxybenzoate?
The InChIKey is XUAZQURTRMZSAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23NO6/c1-14-21(30-16-7-5-15(6-8-16)23(27)28-2)20(26)17-9-10-19(25)18(22(17)29-14)13-24-11-3-4-12-24/h5-10,25H,3-4,11-13H2,1-2H3/p+1.
What are the key properties of methyl 4-[7-hydroxy-2-methyl-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-3-yl]oxybenzoate?
methyl 4-[7-hydroxy-2-methyl-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-3-yl]oxybenzoate has a molecular weight of 410.45 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-hydroxy-2-methyl-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-3-yl]oxybenzoate is sourced from PubChem (CID 7562300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).