3-(4-methoxyphenyl)-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-olate

C24H24F3NO4 — CID 44667752

IUPAC3-(4-methoxyphenyl)-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-olate
SMILESCOc1ccc(-c2c(C(F)(F)F)oc3c(C[NH+]4CCCC(C)C4)c([O-])ccc3c2=O)cc1
InChIInChI=1S/C24H24F3NO4/c1-14-4-3-11-28(12-14)13-18-19(29)10-9-17-21(30)20(15-5-7-16(31-2)8-6-15)23(24(25,26)27)32-22(17)18/h5-10,14,29H,3-4,11-13H2,1-2H3
InChIKeyROYAWXPOURYKLU-UHFFFAOYSA-N
MW447.45 g/mol
LogP3.38
Rot. Bonds4

About 3-(4-methoxyphenyl)-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-olate

3-(4-methoxyphenyl)-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-olate (PubChem CID 44667752) has the molecular formula C24H24F3NO4 and a molecular weight of 447.45 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-olate.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-olate
PubChem CID44667752
Molecular FormulaC24H24F3NO4
Molecular Weight447.45 g/mol
Exact Mass447.17
IUPAC Name3-(4-methoxyphenyl)-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-olate
SMILESCOc1ccc(-c2c(C(F)(F)F)oc3c(C[NH+]4CCCC(C)C4)c([O-])ccc3c2=O)cc1
InChIInChI=1S/C24H24F3NO4/c1-14-4-3-11-28(12-14)13-18-19(29)10-9-17-21(30)20(15-5-7-16(31-2)8-6-15)23(24(25,26)27)32-22(17)18/h5-10,14,29H,3-4,11-13H2,1-2H3
InChIKeyROYAWXPOURYKLU-UHFFFAOYSA-N
XLogP3.38
TPSA66.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(4-methoxyphenyl)-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-olate?
The IUPAC name of 3-(4-methoxyphenyl)-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-olate (CID 44667752) is 3-(4-methoxyphenyl)-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-olate.
What is the SMILES notation for 3-(4-methoxyphenyl)-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-olate?
The canonical SMILES for 3-(4-methoxyphenyl)-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-olate is COc1ccc(-c2c(C(F)(F)F)oc3c(C[NH+]4CCCC(C)C4)c([O-])ccc3c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-olate?
The InChIKey is ROYAWXPOURYKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO4/c1-14-4-3-11-28(12-14)13-18-19(29)10-9-17-21(30)20(15-5-7-16(31-2)8-6-15)23(24(25,26)27)32-22(17)18/h5-10,14,29H,3-4,11-13H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-olate?
3-(4-methoxyphenyl)-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-olate has a molecular weight of 447.45 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-olate is sourced from PubChem (CID 44667752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).