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

C19H20F3NO7S — CID 58403530

IUPAC2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1c(S(C)(=O)=O)ccc(C(O)=C2C(=O)CCCC2=O)c1C(F)(F)F
InChIInChI=1S/C19H20F3NO7S/c1-23(2)14(26)9-30-18-13(31(3,28)29)8-7-10(16(18)19(20,21)22)17(27)15-11(24)5-4-6-12(15)25/h7-8,27H,4-6,9H2,1-3H3
InChIKeyRLJQBPOVWWALJO-UHFFFAOYSA-N
MW463.43 g/mol
LogP2.17
Rot. Bonds5

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

2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide (PubChem CID 58403530) has the molecular formula C19H20F3NO7S and a molecular weight of 463.43 g/mol. Its IUPAC name is 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide
PubChem CID58403530
Molecular FormulaC19H20F3NO7S
Molecular Weight463.43 g/mol
Exact Mass463.09
IUPAC Name2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1c(S(C)(=O)=O)ccc(C(O)=C2C(=O)CCCC2=O)c1C(F)(F)F
InChIInChI=1S/C19H20F3NO7S/c1-23(2)14(26)9-30-18-13(31(3,28)29)8-7-10(16(18)19(20,21)22)17(27)15-11(24)5-4-6-12(15)25/h7-8,27H,4-6,9H2,1-3H3
InChIKeyRLJQBPOVWWALJO-UHFFFAOYSA-N
XLogP2.17
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.43
LogP ≤ 52.17
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide (CID 58403530) is 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide is CN(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,N-dimethylacetamide?
The InChIKey is RLJQBPOVWWALJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO7S/c1-23(2)14(26)9-30-18-13(31(3,28)29)8-7-10(16(18)19(20,21)22)17(27)15-11(24)5-4-6-12(15)25/h7-8,27H,4-6,9H2,1-3H3.
What are the key properties of 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide?
2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide has a molecular weight of 463.43 g/mol, XLogP of 2.17, 5 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-dimethylacetamide is sourced from PubChem (CID 58403530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).