5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C20H18F3NO4 — CID 2322010

IUPAC5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1cc(C=C2C(=O)OC(C)(C)OC2=O)c(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H18F3NO4/c1-11-8-13(9-16-17(25)27-19(3,4)28-18(16)26)12(2)24(11)15-7-5-6-14(10-15)20(21,22)23/h5-10H,1-4H3
InChIKeyDJVCRWWANMEBET-UHFFFAOYSA-N
MW393.36 g/mol
LogP4.33
Rot. Bonds2

About 5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 2322010) has the molecular formula C20H18F3NO4 and a molecular weight of 393.36 g/mol. Its IUPAC name is 5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID2322010
Molecular FormulaC20H18F3NO4
Molecular Weight393.36 g/mol
Exact Mass393.12
IUPAC Name5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1cc(C=C2C(=O)OC(C)(C)OC2=O)c(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H18F3NO4/c1-11-8-13(9-16-17(25)27-19(3,4)28-18(16)26)12(2)24(11)15-7-5-6-14(10-15)20(21,22)23/h5-10H,1-4H3
InChIKeyDJVCRWWANMEBET-UHFFFAOYSA-N
XLogP4.33
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', '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 5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 2322010) is 5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is Cc1cc(C=C2C(=O)OC(C)(C)OC2=O)c(C)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is DJVCRWWANMEBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO4/c1-11-8-13(9-16-17(25)27-19(3,4)28-18(16)26)12(2)24(11)15-7-5-6-14(10-15)20(21,22)23/h5-10H,1-4H3.
What are the key properties of 5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 393.36 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 2322010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).