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

C23H23F3N2O3 — CID 4872393

IUPAC8-[(4-ethylpiperazin-1-ium-1-yl)methyl]-4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-olate
SMILESCCN1CC[NH+](Cc2c([O-])ccc3c(=O)c(-c4ccccc4)c(C(F)(F)F)oc23)CC1
InChIInChI=1S/C23H23F3N2O3/c1-2-27-10-12-28(13-11-27)14-17-18(29)9-8-16-20(30)19(15-6-4-3-5-7-15)22(23(24,25)26)31-21(16)17/h3-9,29H,2,10-14H2,1H3
InChIKeyFBWBQJANAXNANC-UHFFFAOYSA-N
MW432.44 g/mol
LogP2.27
Rot. Bonds4

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

8-[(4-ethylpiperazin-1-ium-1-yl)methyl]-4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-olate (PubChem CID 4872393) has the molecular formula C23H23F3N2O3 and a molecular weight of 432.44 g/mol. Its IUPAC name is 8-[(4-ethylpiperazin-1-ium-1-yl)methyl]-4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-olate.

Molecular Properties

Compound Name8-[(4-ethylpiperazin-1-ium-1-yl)methyl]-4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-olate
PubChem CID4872393
Molecular FormulaC23H23F3N2O3
Molecular Weight432.44 g/mol
Exact Mass432.17
IUPAC Name8-[(4-ethylpiperazin-1-ium-1-yl)methyl]-4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-olate
SMILESCCN1CC[NH+](Cc2c([O-])ccc3c(=O)c(-c4ccccc4)c(C(F)(F)F)oc23)CC1
InChIInChI=1S/C23H23F3N2O3/c1-2-27-10-12-28(13-11-27)14-17-18(29)9-8-16-20(30)19(15-6-4-3-5-7-15)22(23(24,25)26)31-21(16)17/h3-9,29H,2,10-14H2,1H3
InChIKeyFBWBQJANAXNANC-UHFFFAOYSA-N
XLogP2.27
TPSA60.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-ethylpiperazin-1-ium-1-yl)methyl]-4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-olate?
The IUPAC name of 8-[(4-ethylpiperazin-1-ium-1-yl)methyl]-4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-olate (CID 4872393) is 8-[(4-ethylpiperazin-1-ium-1-yl)methyl]-4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-olate.
What is the SMILES notation for 8-[(4-ethylpiperazin-1-ium-1-yl)methyl]-4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-olate?
The canonical SMILES for 8-[(4-ethylpiperazin-1-ium-1-yl)methyl]-4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-olate is CCN1CC[NH+](Cc2c([O-])ccc3c(=O)c(-c4ccccc4)c(C(F)(F)F)oc23)CC1.
What is the InChIKey of 8-[(4-ethylpiperazin-1-ium-1-yl)methyl]-4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-olate?
The InChIKey is FBWBQJANAXNANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O3/c1-2-27-10-12-28(13-11-27)14-17-18(29)9-8-16-20(30)19(15-6-4-3-5-7-15)22(23(24,25)26)31-21(16)17/h3-9,29H,2,10-14H2,1H3.
What are the key properties of 8-[(4-ethylpiperazin-1-ium-1-yl)methyl]-4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-olate?
8-[(4-ethylpiperazin-1-ium-1-yl)methyl]-4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-olate has a molecular weight of 432.44 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-ethylpiperazin-1-ium-1-yl)methyl]-4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-olate is sourced from PubChem (CID 4872393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).