3-(2-chlorophenyl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one

C21H21ClNO3+ — CID 6257224

IUPAC3-(2-chlorophenyl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one
SMILESO=c1c(-c2ccccc2Cl)coc2c(C[NH+]3CCCCC3)c(O)ccc12
InChIInChI=1S/C21H20ClNO3/c22-18-7-3-2-6-14(18)17-13-26-21-15(20(17)25)8-9-19(24)16(21)12-23-10-4-1-5-11-23/h2-3,6-9,13,24H,1,4-5,10-12H2/p+1
InChIKeyJANOYIURUBBYQI-UHFFFAOYSA-O
MW370.86 g/mol
LogP3.39
Rot. Bonds3

About 3-(2-chlorophenyl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one

3-(2-chlorophenyl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one (PubChem CID 6257224) has the molecular formula C21H21ClNO3+ and a molecular weight of 370.86 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one
PubChem CID6257224
Molecular FormulaC21H21ClNO3+
Molecular Weight370.86 g/mol
Exact Mass370.12
IUPAC Name3-(2-chlorophenyl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one
SMILESO=c1c(-c2ccccc2Cl)coc2c(C[NH+]3CCCCC3)c(O)ccc12
InChIInChI=1S/C21H20ClNO3/c22-18-7-3-2-6-14(18)17-13-26-21-15(20(17)25)8-9-19(24)16(21)12-23-10-4-1-5-11-23/h2-3,6-9,13,24H,1,4-5,10-12H2/p+1
InChIKeyJANOYIURUBBYQI-UHFFFAOYSA-O
XLogP3.39
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.86
LogP ≤ 53.39
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

8-[[benzyl(methyl)amino]methyl]-3-(2-chlorophenyl)-7-hydroxychromen-4-one
CID 5446900
8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one
CID 6277023
7-hydroxy-3-(2-methoxyphenyl)-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one
CID 6964648
8-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-3-phenylchromen-4-one
CID 6958049
3-(4-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one
CID 6043793
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one
CID 7088422
7-hydroxy-3-(3-methoxyphenoxy)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one
CID 7663287
3-benzyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7574521
4-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 6953918
7-hydroxy-3-(2-methoxyphenoxy)-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one
CID 7540840
3-(2-chlorophenyl)-8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 7897488
3-(4-methoxyphenyl)-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-7-olate
CID 44666199

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one?
The IUPAC name of 3-(2-chlorophenyl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one (CID 6257224) is 3-(2-chlorophenyl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one.
What is the SMILES notation for 3-(2-chlorophenyl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one?
The canonical SMILES for 3-(2-chlorophenyl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one is O=c1c(-c2ccccc2Cl)coc2c(C[NH+]3CCCCC3)c(O)ccc12.
What is the InChIKey of 3-(2-chlorophenyl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one?
The InChIKey is JANOYIURUBBYQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20ClNO3/c22-18-7-3-2-6-14(18)17-13-26-21-15(20(17)25)8-9-19(24)16(21)12-23-10-4-1-5-11-23/h2-3,6-9,13,24H,1,4-5,10-12H2/p+1.
What are the key properties of 3-(2-chlorophenyl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one?
3-(2-chlorophenyl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one has a molecular weight of 370.86 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one is sourced from PubChem (CID 6257224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).