methyl 7-chloro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-5-carboxylate

C16H10ClF3N2O5 — CID 18506670

IUPACmethyl 7-chloro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1cc(Cl)c2occ(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c2c1
InChIInChI=1S/C16H10ClF3N2O5/c1-21-11(16(18,19)20)5-12(23)22(15(21)25)10-6-27-13-8(10)3-7(4-9(13)17)14(24)26-2/h3-6H,1-2H3
InChIKeyWVZSWFWWZKNSHH-UHFFFAOYSA-N
MW402.71 g/mol
LogP2.74
Rot. Bonds2

About methyl 7-chloro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-5-carboxylate

methyl 7-chloro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-5-carboxylate (PubChem CID 18506670) has the molecular formula C16H10ClF3N2O5 and a molecular weight of 402.71 g/mol. Its IUPAC name is methyl 7-chloro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-5-carboxylate
PubChem CID18506670
Molecular FormulaC16H10ClF3N2O5
Molecular Weight402.71 g/mol
Exact Mass402.02
IUPAC Namemethyl 7-chloro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1cc(Cl)c2occ(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c2c1
InChIInChI=1S/C16H10ClF3N2O5/c1-21-11(16(18,19)20)5-12(23)22(15(21)25)10-6-27-13-8(10)3-7(4-9(13)17)14(24)26-2/h3-6H,1-2H3
InChIKeyWVZSWFWWZKNSHH-UHFFFAOYSA-N
XLogP2.74
TPSA83.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.71
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 7-chloro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-5-carboxylate with MolForge

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Related Compounds

3-(7-chloro-5-methylsulfanyl-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 18506655
3-(7-chloro-5-methyl-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 18506645
3-(7-chloro-5-prop-2-ynoxy-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 18506656
3-(4-chloro-2-methyl-1-benzofuran-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 23289190
[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl] N-methylcarbamate
CID 54176892
methyl 4-bromo-2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]butanoate
CID 11785664
2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
CID 158293375
ethyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 12993856
methyl 1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]cyclopropane-1-carboxylate
CID 11154830
methyl (1Z)-2-chloro-4-fluoro-N-methoxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarboximidate
CID 18740540
ethyl N-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]carbamate
CID 18960425
cyclopentyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 23042397

Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-5-carboxylate?
The IUPAC name of methyl 7-chloro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-5-carboxylate (CID 18506670) is methyl 7-chloro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 7-chloro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl 7-chloro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-5-carboxylate is COC(=O)c1cc(Cl)c2occ(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c2c1.
What is the InChIKey of methyl 7-chloro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-5-carboxylate?
The InChIKey is WVZSWFWWZKNSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2O5/c1-21-11(16(18,19)20)5-12(23)22(15(21)25)10-6-27-13-8(10)3-7(4-9(13)17)14(24)26-2/h3-6H,1-2H3.
What are the key properties of methyl 7-chloro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-5-carboxylate?
methyl 7-chloro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-5-carboxylate has a molecular weight of 402.71 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-5-carboxylate is sourced from PubChem (CID 18506670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).