cyclohexyl-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxochromen-8-yl]methyl]-methylazanium

C24H28NO4+ — CID 6244446

IUPACcyclohexyl-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxochromen-8-yl]methyl]-methylazanium
SMILESCOc1ccccc1-c1coc2c(C[NH+](C)C3CCCCC3)c(O)ccc2c1=O
InChIInChI=1S/C24H27NO4/c1-25(16-8-4-3-5-9-16)14-19-21(26)13-12-18-23(27)20(15-29-24(18)19)17-10-6-7-11-22(17)28-2/h6-7,10-13,15-16,26H,3-5,8-9,14H2,1-2H3/p+1
InChIKeySTHFPZWEWMEHAF-UHFFFAOYSA-O
MW394.49 g/mol
LogP3.52
Rot. Bonds5

About cyclohexyl-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxochromen-8-yl]methyl]-methylazanium

cyclohexyl-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxochromen-8-yl]methyl]-methylazanium (PubChem CID 6244446) has the molecular formula C24H28NO4+ and a molecular weight of 394.49 g/mol. Its IUPAC name is cyclohexyl-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxochromen-8-yl]methyl]-methylazanium.

Molecular Properties

Compound Namecyclohexyl-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxochromen-8-yl]methyl]-methylazanium
PubChem CID6244446
Molecular FormulaC24H28NO4+
Molecular Weight394.49 g/mol
Exact Mass394.20
IUPAC Namecyclohexyl-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxochromen-8-yl]methyl]-methylazanium
SMILESCOc1ccccc1-c1coc2c(C[NH+](C)C3CCCCC3)c(O)ccc2c1=O
InChIInChI=1S/C24H27NO4/c1-25(16-8-4-3-5-9-16)14-19-21(26)13-12-18-23(27)20(15-29-24(18)19)17-10-6-7-11-22(17)28-2/h6-7,10-13,15-16,26H,3-5,8-9,14H2,1-2H3/p+1
InChIKeySTHFPZWEWMEHAF-UHFFFAOYSA-O
XLogP3.52
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-8-(methoxymethyl)-3-(2-methoxyphenyl)chromen-4-one
CID 122685038
8-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one
CID 5449000
7-hydroxy-3-(2-methoxyphenyl)-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one
CID 6964648
8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one
CID 5439005
7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(2-methoxyphenyl)chromen-4-one
CID 5389856
7-hydroxy-3-(2-methoxyphenoxy)-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one
CID 7540840
(2R)-1-[[7-hydroxy-3-(2-methoxyphenoxy)-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid
CID 6571910
8-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-3-phenylchromen-4-one
CID 6958049
7-hydroxy-3-(4-methoxyphenyl)-8-(piperidin-1-ylmethyl)chromen-4-one
CID 6052176
3-(2-chlorophenyl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one
CID 6257224
3-(2,5-dihydroxyphenyl)-7,8-dimethoxychromen-4-one
CID 142746801
7-hydroxy-3-(2-methoxyphenyl)-2-methyl-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
CID 6346012

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxochromen-8-yl]methyl]-methylazanium?
The IUPAC name of cyclohexyl-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxochromen-8-yl]methyl]-methylazanium (CID 6244446) is cyclohexyl-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxochromen-8-yl]methyl]-methylazanium.
What is the SMILES notation for cyclohexyl-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxochromen-8-yl]methyl]-methylazanium?
The canonical SMILES for cyclohexyl-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxochromen-8-yl]methyl]-methylazanium is COc1ccccc1-c1coc2c(C[NH+](C)C3CCCCC3)c(O)ccc2c1=O.
What is the InChIKey of cyclohexyl-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxochromen-8-yl]methyl]-methylazanium?
The InChIKey is STHFPZWEWMEHAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H27NO4/c1-25(16-8-4-3-5-9-16)14-19-21(26)13-12-18-23(27)20(15-29-24(18)19)17-10-6-7-11-22(17)28-2/h6-7,10-13,15-16,26H,3-5,8-9,14H2,1-2H3/p+1.
What are the key properties of cyclohexyl-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxochromen-8-yl]methyl]-methylazanium?
cyclohexyl-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxochromen-8-yl]methyl]-methylazanium has a molecular weight of 394.49 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxochromen-8-yl]methyl]-methylazanium is sourced from PubChem (CID 6244446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).