3-(7-chloro-5-prop-2-ynoxy-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C17H10ClF3N2O4 — CID 18506656

IUPAC3-(7-chloro-5-prop-2-ynoxy-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC#CCOc1cc(Cl)c2occ(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c2c1
InChIInChI=1S/C17H10ClF3N2O4/c1-3-4-26-9-5-10-12(8-27-15(10)11(18)6-9)23-14(24)7-13(17(19,20)21)22(2)16(23)25/h1,5-8H,4H2,2H3
InChIKeyGAWLJBJNHRYGET-UHFFFAOYSA-N
MW398.72 g/mol
LogP2.97
Rot. Bonds3

About 3-(7-chloro-5-prop-2-ynoxy-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-(7-chloro-5-prop-2-ynoxy-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 18506656) has the molecular formula C17H10ClF3N2O4 and a molecular weight of 398.72 g/mol. Its IUPAC name is 3-(7-chloro-5-prop-2-ynoxy-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(7-chloro-5-prop-2-ynoxy-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID18506656
Molecular FormulaC17H10ClF3N2O4
Molecular Weight398.72 g/mol
Exact Mass398.03
IUPAC Name3-(7-chloro-5-prop-2-ynoxy-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC#CCOc1cc(Cl)c2occ(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c2c1
InChIInChI=1S/C17H10ClF3N2O4/c1-3-4-26-9-5-10-12(8-27-15(10)11(18)6-9)23-14(24)7-13(17(19,20)21)22(2)16(23)25/h1,5-8H,4H2,2H3
InChIKeyGAWLJBJNHRYGET-UHFFFAOYSA-N
XLogP2.97
TPSA66.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.72
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(7-chloro-5-prop-2-ynoxy-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-5-prop-2-ynoxy-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(7-chloro-5-prop-2-ynoxy-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 18506656) is 3-(7-chloro-5-prop-2-ynoxy-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(7-chloro-5-prop-2-ynoxy-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(7-chloro-5-prop-2-ynoxy-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is C#CCOc1cc(Cl)c2occ(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c2c1.
What is the InChIKey of 3-(7-chloro-5-prop-2-ynoxy-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is GAWLJBJNHRYGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3N2O4/c1-3-4-26-9-5-10-12(8-27-15(10)11(18)6-9)23-14(24)7-13(17(19,20)21)22(2)16(23)25/h1,5-8H,4H2,2H3.
What are the key properties of 3-(7-chloro-5-prop-2-ynoxy-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-(7-chloro-5-prop-2-ynoxy-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 398.72 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-5-prop-2-ynoxy-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 18506656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).