methyl 4-[7-hydroxy-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate

C24H26NO6+ — CID 7530357

IUPACmethyl 4-[7-hydroxy-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2coc3c(C[NH+]4CCCC[C@H]4C)c(O)ccc3c2=O)cc1
InChIInChI=1S/C24H25NO6/c1-15-5-3-4-12-25(15)13-19-20(26)11-10-18-22(27)21(14-30-23(18)19)31-17-8-6-16(7-9-17)24(28)29-2/h6-11,14-15,26H,3-5,12-13H2,1-2H3/p+1/t15-/m1/s1
InChIKeyAFOPQVHOZUHMNI-OAHLLOKOSA-O
MW424.47 g/mol
LogP3.03
Rot. Bonds5

About methyl 4-[7-hydroxy-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate

methyl 4-[7-hydroxy-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate (PubChem CID 7530357) has the molecular formula C24H26NO6+ and a molecular weight of 424.47 g/mol. Its IUPAC name is methyl 4-[7-hydroxy-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[7-hydroxy-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate
PubChem CID7530357
Molecular FormulaC24H26NO6+
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Namemethyl 4-[7-hydroxy-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2coc3c(C[NH+]4CCCC[C@H]4C)c(O)ccc3c2=O)cc1
InChIInChI=1S/C24H25NO6/c1-15-5-3-4-12-25(15)13-19-20(26)11-10-18-22(27)21(14-30-23(18)19)31-17-8-6-16(7-9-17)24(28)29-2/h6-11,14-15,26H,3-5,12-13H2,1-2H3/p+1/t15-/m1/s1
InChIKeyAFOPQVHOZUHMNI-OAHLLOKOSA-O
XLogP3.03
TPSA90.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 53.03
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-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate with MolForge

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Related Compounds

7-hydroxy-3-(2-methoxyphenyl)-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one
CID 6964648
methyl 4-[7-hydroxy-2-methyl-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-3-yl]oxybenzoate
CID 7562300
methyl 4-[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxochromen-3-yl]oxybenzoate
CID 6067645
ethyl 1-[[7-hydroxy-3-(4-methoxycarbonylphenoxy)-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate
CID 110275951
7-hydroxy-3-(3-methoxyphenoxy)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one
CID 7663287
7-hydroxy-3-(4-methoxyphenoxy)-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
CID 7542252
7-hydroxy-3-(2-methoxyphenoxy)-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one
CID 7540840
3-(2-bromophenoxy)-7-hydroxy-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 7896961
3-(2,5-dimethylphenoxy)-7-hydroxy-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 6008824
3-(3,5-dimethylphenoxy)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one
CID 6242785
8-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-3-phenylchromen-4-one
CID 6958049
8-[(dimethylamino)methyl]-7-hydroxy-3-phenoxychromen-4-one;hydrochloride
CID 52995007

Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-hydroxy-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate?
The IUPAC name of methyl 4-[7-hydroxy-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate (CID 7530357) is methyl 4-[7-hydroxy-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[7-hydroxy-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate?
The canonical SMILES for methyl 4-[7-hydroxy-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate is COC(=O)c1ccc(Oc2coc3c(C[NH+]4CCCC[C@H]4C)c(O)ccc3c2=O)cc1.
What is the InChIKey of methyl 4-[7-hydroxy-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate?
The InChIKey is AFOPQVHOZUHMNI-OAHLLOKOSA-O. The full InChI is InChI=1S/C24H25NO6/c1-15-5-3-4-12-25(15)13-19-20(26)11-10-18-22(27)21(14-30-23(18)19)31-17-8-6-16(7-9-17)24(28)29-2/h6-11,14-15,26H,3-5,12-13H2,1-2H3/p+1/t15-/m1/s1.
What are the key properties of methyl 4-[7-hydroxy-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate?
methyl 4-[7-hydroxy-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate has a molecular weight of 424.47 g/mol, XLogP of 3.03, 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-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate is sourced from PubChem (CID 7530357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).