7-hydroxy-3-(3-methoxyphenoxy)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one

C22H26N2O5+2 — CID 7663287

IUPAC7-hydroxy-3-(3-methoxyphenoxy)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one
SMILESCOc1cccc(Oc2coc3c(C[NH+]4CC[NH+](C)CC4)c(O)ccc3c2=O)c1
InChIInChI=1S/C22H24N2O5/c1-23-8-10-24(11-9-23)13-18-19(25)7-6-17-21(26)20(14-28-22(17)18)29-16-5-3-4-15(12-16)27-2/h3-7,12,14,25H,8-11,13H2,1-2H3/p+2
InChIKeyPVNYUXFPDKKXKO-UHFFFAOYSA-P
MW398.46 g/mol
LogP0.21
Rot. Bonds5

About 7-hydroxy-3-(3-methoxyphenoxy)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one

7-hydroxy-3-(3-methoxyphenoxy)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one (PubChem CID 7663287) has the molecular formula C22H26N2O5+2 and a molecular weight of 398.46 g/mol. Its IUPAC name is 7-hydroxy-3-(3-methoxyphenoxy)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one.

Molecular Properties

Compound Name7-hydroxy-3-(3-methoxyphenoxy)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one
PubChem CID7663287
Molecular FormulaC22H26N2O5+2
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name7-hydroxy-3-(3-methoxyphenoxy)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one
SMILESCOc1cccc(Oc2coc3c(C[NH+]4CC[NH+](C)CC4)c(O)ccc3c2=O)c1
InChIInChI=1S/C22H24N2O5/c1-23-8-10-24(11-9-23)13-18-19(25)7-6-17-21(26)20(14-28-22(17)18)29-16-5-3-4-15(12-16)27-2/h3-7,12,14,25H,8-11,13H2,1-2H3/p+2
InChIKeyPVNYUXFPDKKXKO-UHFFFAOYSA-P
XLogP0.21
TPSA77.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-3-(3-methoxyphenoxy)-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one
CID 7662008
8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one
CID 6277023
3-(3,5-dimethylphenoxy)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one
CID 6242785
7-hydroxy-3-(2-methoxyphenoxy)-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one
CID 7540840
8-[(dimethylamino)methyl]-7-hydroxy-3-phenoxychromen-4-one;hydrochloride
CID 52995007
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-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one
CID 6983942
3-hydroxy-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzo[c]chromen-6-one
CID 6309365
7-hydroxy-3-(4-methoxyphenoxy)-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
CID 7542252
3-(2-chlorophenyl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one
CID 6257224
(2S,3R)-2-[(7-hydroxy-4-oxo-3-phenoxychromen-8-yl)methylamino]-3-methylpentanoic acid
CID 6352911
3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one
CID 7094340

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-(3-methoxyphenoxy)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one?
The IUPAC name of 7-hydroxy-3-(3-methoxyphenoxy)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one (CID 7663287) is 7-hydroxy-3-(3-methoxyphenoxy)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one.
What is the SMILES notation for 7-hydroxy-3-(3-methoxyphenoxy)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one?
The canonical SMILES for 7-hydroxy-3-(3-methoxyphenoxy)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one is COc1cccc(Oc2coc3c(C[NH+]4CC[NH+](C)CC4)c(O)ccc3c2=O)c1.
What is the InChIKey of 7-hydroxy-3-(3-methoxyphenoxy)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one?
The InChIKey is PVNYUXFPDKKXKO-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H24N2O5/c1-23-8-10-24(11-9-23)13-18-19(25)7-6-17-21(26)20(14-28-22(17)18)29-16-5-3-4-15(12-16)27-2/h3-7,12,14,25H,8-11,13H2,1-2H3/p+2.
What are the key properties of 7-hydroxy-3-(3-methoxyphenoxy)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one?
7-hydroxy-3-(3-methoxyphenoxy)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one has a molecular weight of 398.46 g/mol, XLogP of 0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-(3-methoxyphenoxy)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one is sourced from PubChem (CID 7663287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).