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

C20H22F3NO7S — CID 58403518

IUPAC2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide
SMILESCCN(C)C(=O)COc1c(S(C)(=O)=O)ccc(C(O)=C2C(=O)CCCC2=O)c1C(F)(F)F
InChIInChI=1S/C20H22F3NO7S/c1-4-24(2)15(27)10-31-19-14(32(3,29)30)9-8-11(17(19)20(21,22)23)18(28)16-12(25)6-5-7-13(16)26/h8-9,28H,4-7,10H2,1-3H3
InChIKeyHZLKIKZPNNDROW-UHFFFAOYSA-N
MW477.46 g/mol
LogP2.56
Rot. Bonds6

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

2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide (PubChem CID 58403518) has the molecular formula C20H22F3NO7S and a molecular weight of 477.46 g/mol. Its IUPAC name is 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide
PubChem CID58403518
Molecular FormulaC20H22F3NO7S
Molecular Weight477.46 g/mol
Exact Mass477.11
IUPAC Name2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide
SMILESCCN(C)C(=O)COc1c(S(C)(=O)=O)ccc(C(O)=C2C(=O)CCCC2=O)c1C(F)(F)F
InChIInChI=1S/C20H22F3NO7S/c1-4-24(2)15(27)10-31-19-14(32(3,29)30)9-8-11(17(19)20(21,22)23)18(28)16-12(25)6-5-7-13(16)26/h8-9,28H,4-7,10H2,1-3H3
InChIKeyHZLKIKZPNNDROW-UHFFFAOYSA-N
XLogP2.56
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 52.56
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-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
2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide
CID 58403534
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-ethyl-N-methylacetamide?
The IUPAC name of 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide (CID 58403518) is 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide.
What is the SMILES notation for 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide?
The canonical SMILES for 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide is CCN(C)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-ethyl-N-methylacetamide?
The InChIKey is HZLKIKZPNNDROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO7S/c1-4-24(2)15(27)10-31-19-14(32(3,29)30)9-8-11(17(19)20(21,22)23)18(28)16-12(25)6-5-7-13(16)26/h8-9,28H,4-7,10H2,1-3H3.
What are the key properties of 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide?
2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide has a molecular weight of 477.46 g/mol, XLogP of 2.56, 6 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-ethyl-N-methylacetamide is sourced from PubChem (CID 58403518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).