8-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-naphthalen-1-yl-4-oxo-2-(trifluoromethyl)chromen-7-olate

C27H24F3NO4 — CID 44663851

IUPAC8-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-naphthalen-1-yl-4-oxo-2-(trifluoromethyl)chromen-7-olate
SMILESCC1C[NH+](Cc2c([O-])ccc3c(=O)c(-c4cccc5ccccc45)c(C(F)(F)F)oc23)CC(C)O1
InChIInChI=1S/C27H24F3NO4/c1-15-12-31(13-16(2)34-15)14-21-22(32)11-10-20-24(33)23(26(27(28,29)30)35-25(20)21)19-9-5-7-17-6-3-4-8-18(17)19/h3-11,15-16,32H,12-14H2,1-2H3
InChIKeyHESWFMURDPMTQJ-UHFFFAOYSA-N
MW483.49 g/mol
LogP3.90
Rot. Bonds3

About 8-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-naphthalen-1-yl-4-oxo-2-(trifluoromethyl)chromen-7-olate

8-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-naphthalen-1-yl-4-oxo-2-(trifluoromethyl)chromen-7-olate (PubChem CID 44663851) has the molecular formula C27H24F3NO4 and a molecular weight of 483.49 g/mol. Its IUPAC name is 8-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-naphthalen-1-yl-4-oxo-2-(trifluoromethyl)chromen-7-olate.

Molecular Properties

Compound Name8-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-naphthalen-1-yl-4-oxo-2-(trifluoromethyl)chromen-7-olate
PubChem CID44663851
Molecular FormulaC27H24F3NO4
Molecular Weight483.49 g/mol
Exact Mass483.17
IUPAC Name8-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-naphthalen-1-yl-4-oxo-2-(trifluoromethyl)chromen-7-olate
SMILESCC1C[NH+](Cc2c([O-])ccc3c(=O)c(-c4cccc5ccccc45)c(C(F)(F)F)oc23)CC(C)O1
InChIInChI=1S/C27H24F3NO4/c1-15-12-31(13-16(2)34-15)14-21-22(32)11-10-20-24(33)23(26(27(28,29)30)35-25(20)21)19-9-5-7-17-6-3-4-8-18(17)19/h3-11,15-16,32H,12-14H2,1-2H3
InChIKeyHESWFMURDPMTQJ-UHFFFAOYSA-N
XLogP3.90
TPSA66.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-naphthalen-1-yl-4-oxo-2-(trifluoromethyl)chromen-7-olate with MolForge

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Launch Full Analysis

Related Compounds

8-[(4-ethylpiperazin-1-ium-1-yl)methyl]-4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-olate
CID 4872393
3-(2-chlorophenoxy)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 6973373
7-hydroxy-3-naphthalen-1-yl-8-(piperidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one
CID 5350590
3-(2-chlorophenyl)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 5449404
4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-hydroxybenzo[c]chromen-6-one
CID 7898281
7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 7126048
3-(2-chlorophenyl)-8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 7897488
7-hydroxy-3-(2-methoxyphenyl)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5322217
8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-4-methylchromen-2-one
CID 6920052
8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one
CID 5450761
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 6973380
3-(2-chlorophenyl)-7,8-dimethoxy-2-(trifluoromethyl)chromen-4-one
CID 1347027

Frequently Asked Questions

What is the IUPAC name of 8-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-naphthalen-1-yl-4-oxo-2-(trifluoromethyl)chromen-7-olate?
The IUPAC name of 8-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-naphthalen-1-yl-4-oxo-2-(trifluoromethyl)chromen-7-olate (CID 44663851) is 8-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-naphthalen-1-yl-4-oxo-2-(trifluoromethyl)chromen-7-olate.
What is the SMILES notation for 8-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-naphthalen-1-yl-4-oxo-2-(trifluoromethyl)chromen-7-olate?
The canonical SMILES for 8-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-naphthalen-1-yl-4-oxo-2-(trifluoromethyl)chromen-7-olate is CC1C[NH+](Cc2c([O-])ccc3c(=O)c(-c4cccc5ccccc45)c(C(F)(F)F)oc23)CC(C)O1.
What is the InChIKey of 8-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-naphthalen-1-yl-4-oxo-2-(trifluoromethyl)chromen-7-olate?
The InChIKey is HESWFMURDPMTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3NO4/c1-15-12-31(13-16(2)34-15)14-21-22(32)11-10-20-24(33)23(26(27(28,29)30)35-25(20)21)19-9-5-7-17-6-3-4-8-18(17)19/h3-11,15-16,32H,12-14H2,1-2H3.
What are the key properties of 8-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-naphthalen-1-yl-4-oxo-2-(trifluoromethyl)chromen-7-olate?
8-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-naphthalen-1-yl-4-oxo-2-(trifluoromethyl)chromen-7-olate has a molecular weight of 483.49 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-naphthalen-1-yl-4-oxo-2-(trifluoromethyl)chromen-7-olate is sourced from PubChem (CID 44663851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).