3-(4-chlorophenyl)-7-hydroxy-8-[(3-methylpiperidin-1-ium-1-yl)methyl]chromen-2-one

C22H23ClNO3+ — CID 6000706

IUPAC3-(4-chlorophenyl)-7-hydroxy-8-[(3-methylpiperidin-1-ium-1-yl)methyl]chromen-2-one
SMILESCC1CCC[NH+](Cc2c(O)ccc3cc(-c4ccc(Cl)cc4)c(=O)oc23)C1
InChIInChI=1S/C22H22ClNO3/c1-14-3-2-10-24(12-14)13-19-20(25)9-6-16-11-18(22(26)27-21(16)19)15-4-7-17(23)8-5-15/h4-9,11,14,25H,2-3,10,12-13H2,1H3/p+1
InChIKeyQKFLIRZIFRJXTP-UHFFFAOYSA-O
MW384.88 g/mol
LogP3.63
Rot. Bonds3

About 3-(4-chlorophenyl)-7-hydroxy-8-[(3-methylpiperidin-1-ium-1-yl)methyl]chromen-2-one

3-(4-chlorophenyl)-7-hydroxy-8-[(3-methylpiperidin-1-ium-1-yl)methyl]chromen-2-one (PubChem CID 6000706) has the molecular formula C22H23ClNO3+ and a molecular weight of 384.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-hydroxy-8-[(3-methylpiperidin-1-ium-1-yl)methyl]chromen-2-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-hydroxy-8-[(3-methylpiperidin-1-ium-1-yl)methyl]chromen-2-one
PubChem CID6000706
Molecular FormulaC22H23ClNO3+
Molecular Weight384.88 g/mol
Exact Mass384.14
IUPAC Name3-(4-chlorophenyl)-7-hydroxy-8-[(3-methylpiperidin-1-ium-1-yl)methyl]chromen-2-one
SMILESCC1CCC[NH+](Cc2c(O)ccc3cc(-c4ccc(Cl)cc4)c(=O)oc23)C1
InChIInChI=1S/C22H22ClNO3/c1-14-3-2-10-24(12-14)13-19-20(25)9-6-16-11-18(22(26)27-21(16)19)15-4-7-17(23)8-5-15/h4-9,11,14,25H,2-3,10,12-13H2,1H3/p+1
InChIKeyQKFLIRZIFRJXTP-UHFFFAOYSA-O
XLogP3.63
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.88
LogP ≤ 53.63
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 3-(4-chlorophenyl)-7-hydroxy-8-[(3-methylpiperidin-1-ium-1-yl)methyl]chromen-2-one?
The IUPAC name of 3-(4-chlorophenyl)-7-hydroxy-8-[(3-methylpiperidin-1-ium-1-yl)methyl]chromen-2-one (CID 6000706) is 3-(4-chlorophenyl)-7-hydroxy-8-[(3-methylpiperidin-1-ium-1-yl)methyl]chromen-2-one.
What is the SMILES notation for 3-(4-chlorophenyl)-7-hydroxy-8-[(3-methylpiperidin-1-ium-1-yl)methyl]chromen-2-one?
The canonical SMILES for 3-(4-chlorophenyl)-7-hydroxy-8-[(3-methylpiperidin-1-ium-1-yl)methyl]chromen-2-one is CC1CCC[NH+](Cc2c(O)ccc3cc(-c4ccc(Cl)cc4)c(=O)oc23)C1.
What is the InChIKey of 3-(4-chlorophenyl)-7-hydroxy-8-[(3-methylpiperidin-1-ium-1-yl)methyl]chromen-2-one?
The InChIKey is QKFLIRZIFRJXTP-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22ClNO3/c1-14-3-2-10-24(12-14)13-19-20(25)9-6-16-11-18(22(26)27-21(16)19)15-4-7-17(23)8-5-15/h4-9,11,14,25H,2-3,10,12-13H2,1H3/p+1.
What are the key properties of 3-(4-chlorophenyl)-7-hydroxy-8-[(3-methylpiperidin-1-ium-1-yl)methyl]chromen-2-one?
3-(4-chlorophenyl)-7-hydroxy-8-[(3-methylpiperidin-1-ium-1-yl)methyl]chromen-2-one has a molecular weight of 384.88 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7-hydroxy-8-[(3-methylpiperidin-1-ium-1-yl)methyl]chromen-2-one is sourced from PubChem (CID 6000706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).