5-hydroxy-7-methyl-4-phenyl-6-(piperidin-1-ium-1-ylmethyl)chromen-2-one

C22H24NO3+ — CID 6920682

IUPAC5-hydroxy-7-methyl-4-phenyl-6-(piperidin-1-ium-1-ylmethyl)chromen-2-one
SMILESCc1cc2oc(=O)cc(-c3ccccc3)c2c(O)c1C[NH+]1CCCCC1
InChIInChI=1S/C22H23NO3/c1-15-12-19-21(22(25)18(15)14-23-10-6-3-7-11-23)17(13-20(24)26-19)16-8-4-2-5-9-16/h2,4-5,8-9,12-13,25H,3,6-7,10-11,14H2,1H3/p+1
InChIKeyJUGWLHHBCHTWGR-UHFFFAOYSA-O
MW350.44 g/mol
LogP3.04
Rot. Bonds3

About 5-hydroxy-7-methyl-4-phenyl-6-(piperidin-1-ium-1-ylmethyl)chromen-2-one

5-hydroxy-7-methyl-4-phenyl-6-(piperidin-1-ium-1-ylmethyl)chromen-2-one (PubChem CID 6920682) has the molecular formula C22H24NO3+ and a molecular weight of 350.44 g/mol. Its IUPAC name is 5-hydroxy-7-methyl-4-phenyl-6-(piperidin-1-ium-1-ylmethyl)chromen-2-one.

Molecular Properties

Compound Name5-hydroxy-7-methyl-4-phenyl-6-(piperidin-1-ium-1-ylmethyl)chromen-2-one
PubChem CID6920682
Molecular FormulaC22H24NO3+
Molecular Weight350.44 g/mol
Exact Mass350.18
IUPAC Name5-hydroxy-7-methyl-4-phenyl-6-(piperidin-1-ium-1-ylmethyl)chromen-2-one
SMILESCc1cc2oc(=O)cc(-c3ccccc3)c2c(O)c1C[NH+]1CCCCC1
InChIInChI=1S/C22H23NO3/c1-15-12-19-21(22(25)18(15)14-23-10-6-3-7-11-23)17(13-20(24)26-19)16-8-4-2-5-9-16/h2,4-5,8-9,12-13,25H,3,6-7,10-11,14H2,1H3/p+1
InChIKeyJUGWLHHBCHTWGR-UHFFFAOYSA-O
XLogP3.04
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7-methyl-4-phenyl-6-(piperidin-1-ium-1-ylmethyl)chromen-2-one?
The IUPAC name of 5-hydroxy-7-methyl-4-phenyl-6-(piperidin-1-ium-1-ylmethyl)chromen-2-one (CID 6920682) is 5-hydroxy-7-methyl-4-phenyl-6-(piperidin-1-ium-1-ylmethyl)chromen-2-one.
What is the SMILES notation for 5-hydroxy-7-methyl-4-phenyl-6-(piperidin-1-ium-1-ylmethyl)chromen-2-one?
The canonical SMILES for 5-hydroxy-7-methyl-4-phenyl-6-(piperidin-1-ium-1-ylmethyl)chromen-2-one is Cc1cc2oc(=O)cc(-c3ccccc3)c2c(O)c1C[NH+]1CCCCC1.
What is the InChIKey of 5-hydroxy-7-methyl-4-phenyl-6-(piperidin-1-ium-1-ylmethyl)chromen-2-one?
The InChIKey is JUGWLHHBCHTWGR-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23NO3/c1-15-12-19-21(22(25)18(15)14-23-10-6-3-7-11-23)17(13-20(24)26-19)16-8-4-2-5-9-16/h2,4-5,8-9,12-13,25H,3,6-7,10-11,14H2,1H3/p+1.
What are the key properties of 5-hydroxy-7-methyl-4-phenyl-6-(piperidin-1-ium-1-ylmethyl)chromen-2-one?
5-hydroxy-7-methyl-4-phenyl-6-(piperidin-1-ium-1-ylmethyl)chromen-2-one has a molecular weight of 350.44 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-methyl-4-phenyl-6-(piperidin-1-ium-1-ylmethyl)chromen-2-one is sourced from PubChem (CID 6920682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).