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

C18H15ClF4N2O5 — CID 69098231

IUPACmethyl 2-[7-chloro-5-fluoro-2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3H-1-benzofuran-2-yl]acetate
SMILESCOC(=O)CC1(C)Cc2c(c(Cl)cc(F)c2-n2c(=O)cc(C(F)(F)F)n(C)c2=O)O1
InChIInChI=1S/C18H15ClF4N2O5/c1-17(7-13(27)29-3)6-8-14(10(20)4-9(19)15(8)30-17)25-12(26)5-11(18(21,22)23)24(2)16(25)28/h4-5H,6-7H2,1-3H3
InChIKeyWBDYBIXUXITIOP-UHFFFAOYSA-N
MW450.77 g/mol
LogP2.60
Rot. Bonds3

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

methyl 2-[7-chloro-5-fluoro-2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3H-1-benzofuran-2-yl]acetate (PubChem CID 69098231) has the molecular formula C18H15ClF4N2O5 and a molecular weight of 450.77 g/mol. Its IUPAC name is methyl 2-[7-chloro-5-fluoro-2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3H-1-benzofuran-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-chloro-5-fluoro-2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3H-1-benzofuran-2-yl]acetate
PubChem CID69098231
Molecular FormulaC18H15ClF4N2O5
Molecular Weight450.77 g/mol
Exact Mass450.06
IUPAC Namemethyl 2-[7-chloro-5-fluoro-2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3H-1-benzofuran-2-yl]acetate
SMILESCOC(=O)CC1(C)Cc2c(c(Cl)cc(F)c2-n2c(=O)cc(C(F)(F)F)n(C)c2=O)O1
InChIInChI=1S/C18H15ClF4N2O5/c1-17(7-13(27)29-3)6-8-14(10(20)4-9(19)15(8)30-17)25-12(26)5-11(18(21,22)23)24(2)16(25)28/h4-5H,6-7H2,1-3H3
InChIKeyWBDYBIXUXITIOP-UHFFFAOYSA-N
XLogP2.60
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.77
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

3-(7-bromo-5-fluoro-2,2-dimethyl-3H-1-benzofuran-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265534
methyl 2-[1-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoylsulfanylmethyl]cyclopropyl]acetate
CID 153392561
methyl 1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]cyclopropane-1-carboxylate
CID 11154830
3-[4-chloro-6-fluoro-2-(methoxymethyl)-1-benzofuran-7-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 15477215
2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
CID 158293375
methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]anilino]propanoylamino]propanoate
CID 67295719
3-[7-chloro-5-fluoro-2-(1-hydroxyethyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19026904
[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl] N-methylcarbamate
CID 54176892
methyl 3-[[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-methylpropanoyl]amino]propanoate
CID 67297667
N-[2-amino-6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3,3-dimethylbutanamide
CID 134102624
3-(7-chloro-5-fluoro-2-methyl-1-benzofuran-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19026915
ethyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 12993856

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-chloro-5-fluoro-2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3H-1-benzofuran-2-yl]acetate?
The IUPAC name of methyl 2-[7-chloro-5-fluoro-2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3H-1-benzofuran-2-yl]acetate (CID 69098231) is methyl 2-[7-chloro-5-fluoro-2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3H-1-benzofuran-2-yl]acetate.
What is the SMILES notation for methyl 2-[7-chloro-5-fluoro-2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3H-1-benzofuran-2-yl]acetate?
The canonical SMILES for methyl 2-[7-chloro-5-fluoro-2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3H-1-benzofuran-2-yl]acetate is COC(=O)CC1(C)Cc2c(c(Cl)cc(F)c2-n2c(=O)cc(C(F)(F)F)n(C)c2=O)O1.
What is the InChIKey of methyl 2-[7-chloro-5-fluoro-2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3H-1-benzofuran-2-yl]acetate?
The InChIKey is WBDYBIXUXITIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF4N2O5/c1-17(7-13(27)29-3)6-8-14(10(20)4-9(19)15(8)30-17)25-12(26)5-11(18(21,22)23)24(2)16(25)28/h4-5H,6-7H2,1-3H3.
What are the key properties of methyl 2-[7-chloro-5-fluoro-2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3H-1-benzofuran-2-yl]acetate?
methyl 2-[7-chloro-5-fluoro-2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3H-1-benzofuran-2-yl]acetate has a molecular weight of 450.77 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-chloro-5-fluoro-2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3H-1-benzofuran-2-yl]acetate is sourced from PubChem (CID 69098231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).