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

C18H12ClF3O5 — CID 2741147

IUPAC5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)C(=O)O1
InChIInChI=1S/C18H12ClF3O5/c1-17(2)26-15(23)12(16(24)27-17)8-10-4-6-14(25-10)11-7-9(18(20,21)22)3-5-13(11)19/h3-8H,1-2H3
InChIKeyHJDPGLNIRHSMHA-UHFFFAOYSA-N
MW400.74 g/mol
LogP4.84
Rot. Bonds2

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

5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 2741147) has the molecular formula C18H12ClF3O5 and a molecular weight of 400.74 g/mol. Its IUPAC name is 5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID2741147
Molecular FormulaC18H12ClF3O5
Molecular Weight400.74 g/mol
Exact Mass400.03
IUPAC Name5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)C(=O)O1
InChIInChI=1S/C18H12ClF3O5/c1-17(2)26-15(23)12(16(24)27-17)8-10-4-6-14(25-10)11-7-9(18(20,21)22)3-5-13(11)19/h3-8H,1-2H3
InChIKeyHJDPGLNIRHSMHA-UHFFFAOYSA-N
XLogP4.84
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.74
LogP ≤ 54.84
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 5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 2741147) is 5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)C(=O)O1.
What is the InChIKey of 5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is HJDPGLNIRHSMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3O5/c1-17(2)26-15(23)12(16(24)27-17)8-10-4-6-14(25-10)11-7-9(18(20,21)22)3-5-13(11)19/h3-8H,1-2H3.
What are the key properties of 5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 400.74 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 2741147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).