2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide

C21H24F3NO7S — CID 58403534

IUPAC2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)COc1c(S(C)(=O)=O)ccc(C(O)=C2C(=O)CCCC2=O)c1C(F)(F)F
InChIInChI=1S/C21H24F3NO7S/c1-4-25(5-2)16(28)11-32-20-15(33(3,30)31)10-9-12(18(20)21(22,23)24)19(29)17-13(26)7-6-8-14(17)27/h9-10,29H,4-8,11H2,1-3H3
InChIKeyPGXAZVMUCWBHJQ-UHFFFAOYSA-N
MW491.48 g/mol
LogP2.95
Rot. Bonds7

About 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide

2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide (PubChem CID 58403534) has the molecular formula C21H24F3NO7S and a molecular weight of 491.48 g/mol. Its IUPAC name is 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide
PubChem CID58403534
Molecular FormulaC21H24F3NO7S
Molecular Weight491.48 g/mol
Exact Mass491.12
IUPAC Name2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)COc1c(S(C)(=O)=O)ccc(C(O)=C2C(=O)CCCC2=O)c1C(F)(F)F
InChIInChI=1S/C21H24F3NO7S/c1-4-25(5-2)16(28)11-32-20-15(33(3,30)31)10-9-12(18(20)21(22,23)24)19(29)17-13(26)7-6-8-14(17)27/h9-10,29H,4-8,11H2,1-3H3
InChIKeyPGXAZVMUCWBHJQ-UHFFFAOYSA-N
XLogP2.95
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide
CID 53348213
2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide
CID 58403518
2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylacetamide
CID 58403524
2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methoxy-N-methylacetamide
CID 58403527
2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide
CID 58403528
2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide
CID 58403530
2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide
CID 58403532
2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide
CID 58403533
Methyl 2-[2-[3-[2-(dimethylamino)-2-oxoethoxy]-4-ethylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxocyclohexen-1-yl]sulfanylacetate
CID 58403536
2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide
CID 67328039
2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-sulfanyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide
CID 68252759
2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide
CID 123217968

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide?
The IUPAC name of 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide (CID 58403534) is 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide.
What is the SMILES notation for 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide?
The canonical SMILES for 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide is CCN(CC)C(=O)COc1c(S(C)(=O)=O)ccc(C(O)=C2C(=O)CCCC2=O)c1C(F)(F)F.
What is the InChIKey of 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide?
The InChIKey is PGXAZVMUCWBHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO7S/c1-4-25(5-2)16(28)11-32-20-15(33(3,30)31)10-9-12(18(20)21(22,23)24)19(29)17-13(26)7-6-8-14(17)27/h9-10,29H,4-8,11H2,1-3H3.
What are the key properties of 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide?
2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide has a molecular weight of 491.48 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide is sourced from PubChem (CID 58403534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).