8-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-3-phenylchromen-4-one

C23H26NO3+ — CID 6958049

IUPAC8-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-3-phenylchromen-4-one
SMILESCC[C@@H]1CCCC[NH+]1Cc1c(O)ccc2c(=O)c(-c3ccccc3)coc12
InChIInChI=1S/C23H25NO3/c1-2-17-10-6-7-13-24(17)14-19-21(25)12-11-18-22(26)20(15-27-23(18)19)16-8-4-3-5-9-16/h3-5,8-9,11-12,15,17,25H,2,6-7,10,13-14H2,1H3/p+1/t17-/m1/s1
InChIKeyCKOMMXJXPJPPKZ-QGZVFWFLSA-O
MW364.47 g/mol
LogP3.51
Rot. Bonds4

About 8-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-3-phenylchromen-4-one

8-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-3-phenylchromen-4-one (PubChem CID 6958049) has the molecular formula C23H26NO3+ and a molecular weight of 364.47 g/mol. Its IUPAC name is 8-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-3-phenylchromen-4-one.

Molecular Properties

Compound Name8-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-3-phenylchromen-4-one
PubChem CID6958049
Molecular FormulaC23H26NO3+
Molecular Weight364.47 g/mol
Exact Mass364.19
IUPAC Name8-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-3-phenylchromen-4-one
SMILESCC[C@@H]1CCCC[NH+]1Cc1c(O)ccc2c(=O)c(-c3ccccc3)coc12
InChIInChI=1S/C23H25NO3/c1-2-17-10-6-7-13-24(17)14-19-21(25)12-11-18-22(26)20(15-27-23(18)19)16-8-4-3-5-9-16/h3-5,8-9,11-12,15,17,25H,2,6-7,10,13-14H2,1H3/p+1/t17-/m1/s1
InChIKeyCKOMMXJXPJPPKZ-QGZVFWFLSA-O
XLogP3.51
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
3-(2-chlorophenyl)-8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 7897488
8-(diethylaminomethyl)-7-hydroxy-3-phenylchromen-4-one;hydrochloride
CID 24746917
8-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-phenylchromen-4-one
CID 5448691
8-[[butyl(ethyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one
CID 23849799
3-(2-chlorophenyl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one
CID 6257224
7-hydroxy-8-(morpholin-4-ylmethyl)-3-phenylchromen-4-one;hydrochloride
CID 126476287
8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one;perchloric acid
CID 126476262
7-hydroxy-3-phenyl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one
CID 29148177
2-ethyl-4-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-3-hydroxybenzo[c]chromen-6-one
CID 6972993
[3-(4-bromophenyl)-7-hydroxy-4-oxochromen-8-yl]methyl-diethylazanium
CID 6984386
methyl 4-[7-hydroxy-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate
CID 7530357

Frequently Asked Questions

What is the IUPAC name of 8-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-3-phenylchromen-4-one?
The IUPAC name of 8-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-3-phenylchromen-4-one (CID 6958049) is 8-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-3-phenylchromen-4-one.
What is the SMILES notation for 8-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-3-phenylchromen-4-one?
The canonical SMILES for 8-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-3-phenylchromen-4-one is CC[C@@H]1CCCC[NH+]1Cc1c(O)ccc2c(=O)c(-c3ccccc3)coc12.
What is the InChIKey of 8-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-3-phenylchromen-4-one?
The InChIKey is CKOMMXJXPJPPKZ-QGZVFWFLSA-O. The full InChI is InChI=1S/C23H25NO3/c1-2-17-10-6-7-13-24(17)14-19-21(25)12-11-18-22(26)20(15-27-23(18)19)16-8-4-3-5-9-16/h3-5,8-9,11-12,15,17,25H,2,6-7,10,13-14H2,1H3/p+1/t17-/m1/s1.
What are the key properties of 8-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-3-phenylchromen-4-one?
8-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-3-phenylchromen-4-one has a molecular weight of 364.47 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-3-phenylchromen-4-one is sourced from PubChem (CID 6958049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).