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

C18H14F3NO4 — CID 2741732

IUPAC2,2-dimethyl-5-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2cccn2-c2ccc(C(F)(F)F)cc2)C(=O)O1
InChIInChI=1S/C18H14F3NO4/c1-17(2)25-15(23)14(16(24)26-17)10-13-4-3-9-22(13)12-7-5-11(6-8-12)18(19,20)21/h3-10H,1-2H3
InChIKeyPOMMUFLYPKGEBX-UHFFFAOYSA-N
MW365.31 g/mol
LogP3.72
Rot. Bonds2

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

2,2-dimethyl-5-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 2741732) has the molecular formula C18H14F3NO4 and a molecular weight of 365.31 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-dioxane-4,6-dione
PubChem CID2741732
Molecular FormulaC18H14F3NO4
Molecular Weight365.31 g/mol
Exact Mass365.09
IUPAC Name2,2-dimethyl-5-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2cccn2-c2ccc(C(F)(F)F)cc2)C(=O)O1
InChIInChI=1S/C18H14F3NO4/c1-17(2)25-15(23)14(16(24)26-17)10-13-4-3-9-22(13)12-7-5-11(6-8-12)18(19,20)21/h3-10H,1-2H3
InChIKeyPOMMUFLYPKGEBX-UHFFFAOYSA-N
XLogP3.72
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 53.72
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': '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 2,2-dimethyl-5-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-dioxane-4,6-dione (CID 2741732) is 2,2-dimethyl-5-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2cccn2-c2ccc(C(F)(F)F)cc2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is POMMUFLYPKGEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO4/c1-17(2)25-15(23)14(16(24)26-17)10-13-4-3-9-22(13)12-7-5-11(6-8-12)18(19,20)21/h3-10H,1-2H3.
What are the key properties of 2,2-dimethyl-5-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 365.31 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 2741732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).