4-(6-chloro-2-oxochromen-3-yl)-8-[(3,5-dimethylpiperidin-1-ium-1-yl)methyl]-2-oxochromen-7-olate

C26H24ClNO5 — CID 44666457

IUPAC4-(6-chloro-2-oxochromen-3-yl)-8-[(3,5-dimethylpiperidin-1-ium-1-yl)methyl]-2-oxochromen-7-olate
SMILESCC1CC(C)C[NH+](Cc2c([O-])ccc3c(-c4cc5cc(Cl)ccc5oc4=O)cc(=O)oc23)C1
InChIInChI=1S/C26H24ClNO5/c1-14-7-15(2)12-28(11-14)13-21-22(29)5-4-18-19(10-24(30)33-25(18)21)20-9-16-8-17(27)3-6-23(16)32-26(20)31/h3-6,8-10,14-15,29H,7,11-13H2,1-2H3
InChIKeyQEPAAFOSILKOCW-UHFFFAOYSA-N
MW465.93 g/mol
LogP3.35
Rot. Bonds3

About 4-(6-chloro-2-oxochromen-3-yl)-8-[(3,5-dimethylpiperidin-1-ium-1-yl)methyl]-2-oxochromen-7-olate

4-(6-chloro-2-oxochromen-3-yl)-8-[(3,5-dimethylpiperidin-1-ium-1-yl)methyl]-2-oxochromen-7-olate (PubChem CID 44666457) has the molecular formula C26H24ClNO5 and a molecular weight of 465.93 g/mol. Its IUPAC name is 4-(6-chloro-2-oxochromen-3-yl)-8-[(3,5-dimethylpiperidin-1-ium-1-yl)methyl]-2-oxochromen-7-olate.

Molecular Properties

Compound Name4-(6-chloro-2-oxochromen-3-yl)-8-[(3,5-dimethylpiperidin-1-ium-1-yl)methyl]-2-oxochromen-7-olate
PubChem CID44666457
Molecular FormulaC26H24ClNO5
Molecular Weight465.93 g/mol
Exact Mass465.13
IUPAC Name4-(6-chloro-2-oxochromen-3-yl)-8-[(3,5-dimethylpiperidin-1-ium-1-yl)methyl]-2-oxochromen-7-olate
SMILESCC1CC(C)C[NH+](Cc2c([O-])ccc3c(-c4cc5cc(Cl)ccc5oc4=O)cc(=O)oc23)C1
InChIInChI=1S/C26H24ClNO5/c1-14-7-15(2)12-28(11-14)13-21-22(29)5-4-18-19(10-24(30)33-25(18)21)20-9-16-8-17(27)3-6-23(16)32-26(20)31/h3-6,8-10,14-15,29H,7,11-13H2,1-2H3
InChIKeyQEPAAFOSILKOCW-UHFFFAOYSA-N
XLogP3.35
TPSA87.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.93
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-2-oxochromen-3-yl)-8-[(3,5-dimethylpiperidin-1-ium-1-yl)methyl]-2-oxochromen-7-olate?
The IUPAC name of 4-(6-chloro-2-oxochromen-3-yl)-8-[(3,5-dimethylpiperidin-1-ium-1-yl)methyl]-2-oxochromen-7-olate (CID 44666457) is 4-(6-chloro-2-oxochromen-3-yl)-8-[(3,5-dimethylpiperidin-1-ium-1-yl)methyl]-2-oxochromen-7-olate.
What is the SMILES notation for 4-(6-chloro-2-oxochromen-3-yl)-8-[(3,5-dimethylpiperidin-1-ium-1-yl)methyl]-2-oxochromen-7-olate?
The canonical SMILES for 4-(6-chloro-2-oxochromen-3-yl)-8-[(3,5-dimethylpiperidin-1-ium-1-yl)methyl]-2-oxochromen-7-olate is CC1CC(C)C[NH+](Cc2c([O-])ccc3c(-c4cc5cc(Cl)ccc5oc4=O)cc(=O)oc23)C1.
What is the InChIKey of 4-(6-chloro-2-oxochromen-3-yl)-8-[(3,5-dimethylpiperidin-1-ium-1-yl)methyl]-2-oxochromen-7-olate?
The InChIKey is QEPAAFOSILKOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClNO5/c1-14-7-15(2)12-28(11-14)13-21-22(29)5-4-18-19(10-24(30)33-25(18)21)20-9-16-8-17(27)3-6-23(16)32-26(20)31/h3-6,8-10,14-15,29H,7,11-13H2,1-2H3.
What are the key properties of 4-(6-chloro-2-oxochromen-3-yl)-8-[(3,5-dimethylpiperidin-1-ium-1-yl)methyl]-2-oxochromen-7-olate?
4-(6-chloro-2-oxochromen-3-yl)-8-[(3,5-dimethylpiperidin-1-ium-1-yl)methyl]-2-oxochromen-7-olate has a molecular weight of 465.93 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-2-oxochromen-3-yl)-8-[(3,5-dimethylpiperidin-1-ium-1-yl)methyl]-2-oxochromen-7-olate is sourced from PubChem (CID 44666457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).