7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-2-(trifluoromethyl)chromen-4-one

C22H23F3N2O3+2 — CID 7126048

IUPAC7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-2-(trifluoromethyl)chromen-4-one
SMILESC[NH+]1CC[NH+](Cc2c(O)ccc3c(=O)c(-c4ccccc4)c(C(F)(F)F)oc23)CC1
InChIInChI=1S/C22H21F3N2O3/c1-26-9-11-27(12-10-26)13-16-17(28)8-7-15-19(29)18(14-5-3-2-4-6-14)21(22(23,24)25)30-20(15)16/h2-8,28H,9-13H2,1H3/p+2
InChIKeyWLBNKUZVUKSAHV-UHFFFAOYSA-P
MW420.43 g/mol
LogP1.10
Rot. Bonds3

About 7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-2-(trifluoromethyl)chromen-4-one

7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-2-(trifluoromethyl)chromen-4-one (PubChem CID 7126048) has the molecular formula C22H23F3N2O3+2 and a molecular weight of 420.43 g/mol. Its IUPAC name is 7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-2-(trifluoromethyl)chromen-4-one
PubChem CID7126048
Molecular FormulaC22H23F3N2O3+2
Molecular Weight420.43 g/mol
Exact Mass420.16
IUPAC Name7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-2-(trifluoromethyl)chromen-4-one
SMILESC[NH+]1CC[NH+](Cc2c(O)ccc3c(=O)c(-c4ccccc4)c(C(F)(F)F)oc23)CC1
InChIInChI=1S/C22H21F3N2O3/c1-26-9-11-27(12-10-26)13-16-17(28)8-7-15-19(29)18(14-5-3-2-4-6-14)21(22(23,24)25)30-20(15)16/h2-8,28H,9-13H2,1H3/p+2
InChIKeyWLBNKUZVUKSAHV-UHFFFAOYSA-P
XLogP1.10
TPSA59.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-(diethylaminomethyl)-7-hydroxy-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 5450023
8-[(4-ethylpiperazin-1-ium-1-yl)methyl]-4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-olate
CID 4872393
3-hydroxy-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzo[c]chromen-6-one
CID 6309365
3-(2-chlorophenyl)-8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 7897488
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 6973380
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 6973379
3-(2-chlorophenoxy)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 6973373
3-(3-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one
CID 5450121
3-(2-bromophenoxy)-7-hydroxy-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 7896961
7-hydroxy-2-methyl-3-phenyl-8-[[propyl(2,2,2-trifluoroethyl)amino]methyl]chromen-4-one
CID 55861071
7-hydroxy-3-(4-methoxyphenyl)-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 95399484
7-hydroxy-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one
CID 7109524

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-2-(trifluoromethyl)chromen-4-one (CID 7126048) is 7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-2-(trifluoromethyl)chromen-4-one is C[NH+]1CC[NH+](Cc2c(O)ccc3c(=O)c(-c4ccccc4)c(C(F)(F)F)oc23)CC1.
What is the InChIKey of 7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-2-(trifluoromethyl)chromen-4-one?
The InChIKey is WLBNKUZVUKSAHV-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H21F3N2O3/c1-26-9-11-27(12-10-26)13-16-17(28)8-7-15-19(29)18(14-5-3-2-4-6-14)21(22(23,24)25)30-20(15)16/h2-8,28H,9-13H2,1H3/p+2.
What are the key properties of 7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-2-(trifluoromethyl)chromen-4-one?
7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-2-(trifluoromethyl)chromen-4-one has a molecular weight of 420.43 g/mol, XLogP of 1.10, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 7126048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).