[2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-5-(trifluoromethyl)phenyl]-methyl-oxoazanium

C25H27F3NO5+ — CID 162545341

IUPAC[2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-5-(trifluoromethyl)phenyl]-methyl-oxoazanium
SMILESCCc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](C)=O)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C25H26F3NO5/c1-7-14-8-10-16(33-19-11-9-15(25(26,27)28)12-18(19)29(6)32)13-17(14)20-21(30)23(2,3)34-24(4,5)22(20)31/h8-13H,7H2,1-6H3/p+1
InChIKeyKCCBTQVYHSBQON-UHFFFAOYSA-O
MW478.49 g/mol
LogP6.53
Rot. Bonds5

About [2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-5-(trifluoromethyl)phenyl]-methyl-oxoazanium

[2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-5-(trifluoromethyl)phenyl]-methyl-oxoazanium (PubChem CID 162545341) has the molecular formula C25H27F3NO5+ and a molecular weight of 478.49 g/mol. Its IUPAC name is [2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-5-(trifluoromethyl)phenyl]-methyl-oxoazanium.

Molecular Properties

Compound Name[2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-5-(trifluoromethyl)phenyl]-methyl-oxoazanium
PubChem CID162545341
Molecular FormulaC25H27F3NO5+
Molecular Weight478.49 g/mol
Exact Mass478.18
IUPAC Name[2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-5-(trifluoromethyl)phenyl]-methyl-oxoazanium
SMILESCCc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](C)=O)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C25H26F3NO5/c1-7-14-8-10-16(33-19-11-9-15(25(26,27)28)12-18(19)29(6)32)13-17(14)20-21(30)23(2,3)34-24(4,5)22(20)31/h8-13H,7H2,1-6H3/p+1
InChIKeyKCCBTQVYHSBQON-UHFFFAOYSA-O
XLogP6.53
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.49
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[5-(2-chloro-4-fluorophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58061209
4-[2-ethyl-5-(4-fluorophenoxy)phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58061131
4-[5-(2-chlorophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58061083
4-[5-(4-chlorophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58061165
4-[5-(5-chloro-2-methyl-4-nitrophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58061127
4-[5-[(4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58061403
4-[2-ethyl-5-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 123204104
4-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-2-nitrobenzonitrile
CID 58061170
4-[2-cyclopropyl-5-[2-nitroso-4-(trifluoromethyl)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58061300
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 58061174
4-[5-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58061301
4-[2-ethyl-5-(4-iodophenyl)phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58515681

Frequently Asked Questions

What is the IUPAC name of [2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-5-(trifluoromethyl)phenyl]-methyl-oxoazanium?
The IUPAC name of [2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-5-(trifluoromethyl)phenyl]-methyl-oxoazanium (CID 162545341) is [2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-5-(trifluoromethyl)phenyl]-methyl-oxoazanium.
What is the SMILES notation for [2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-5-(trifluoromethyl)phenyl]-methyl-oxoazanium?
The canonical SMILES for [2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-5-(trifluoromethyl)phenyl]-methyl-oxoazanium is CCc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](C)=O)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of [2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-5-(trifluoromethyl)phenyl]-methyl-oxoazanium?
The InChIKey is KCCBTQVYHSBQON-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H26F3NO5/c1-7-14-8-10-16(33-19-11-9-15(25(26,27)28)12-18(19)29(6)32)13-17(14)20-21(30)23(2,3)34-24(4,5)22(20)31/h8-13H,7H2,1-6H3/p+1.
What are the key properties of [2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-5-(trifluoromethyl)phenyl]-methyl-oxoazanium?
[2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-5-(trifluoromethyl)phenyl]-methyl-oxoazanium has a molecular weight of 478.49 g/mol, XLogP of 6.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-5-(trifluoromethyl)phenyl]-methyl-oxoazanium is sourced from PubChem (CID 162545341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).