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

C17H11ClF4N2O5 — CID 21252168

IUPAC3-[7-chloro-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]propanoic acid
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2c(F)cc(Cl)c3oc(CCC(=O)O)cc23)c1=O
InChIInChI=1S/C17H11ClF4N2O5/c1-23-11(17(20,21)22)6-12(25)24(16(23)28)14-8-4-7(2-3-13(26)27)29-15(8)9(18)5-10(14)19/h4-6H,2-3H2,1H3,(H,26,27)
InChIKeyLHBBDNSBEWBOIT-UHFFFAOYSA-N
MW434.73 g/mol
LogP3.11
Rot. Bonds4

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

3-[7-chloro-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]propanoic acid (PubChem CID 21252168) has the molecular formula C17H11ClF4N2O5 and a molecular weight of 434.73 g/mol. Its IUPAC name is 3-[7-chloro-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-chloro-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]propanoic acid
PubChem CID21252168
Molecular FormulaC17H11ClF4N2O5
Molecular Weight434.73 g/mol
Exact Mass434.03
IUPAC Name3-[7-chloro-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]propanoic acid
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2c(F)cc(Cl)c3oc(CCC(=O)O)cc23)c1=O
InChIInChI=1S/C17H11ClF4N2O5/c1-23-11(17(20,21)22)6-12(25)24(16(23)28)14-8-4-7(2-3-13(26)27)29-15(8)9(18)5-10(14)19/h4-6H,2-3H2,1H3,(H,26,27)
InChIKeyLHBBDNSBEWBOIT-UHFFFAOYSA-N
XLogP3.11
TPSA94.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.73
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

3-[7-chloro-5-fluoro-2-(1-hydroxyethyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19026904
3-(7-chloro-5-fluoro-2-methyl-1-benzofuran-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19026915
3-[4-chloro-6-fluoro-2-(methoxymethyl)-1-benzofuran-7-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 15477215
[5,7-difluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]methyl acetate
CID 19026903
3-(4-chloro-2-fluoro-5-propylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 174518942
3-(2-amino-4-chloro-6-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 86585906
N-[2-amino-6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3,3-dimethylbutanamide
CID 134102624
ethyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 12993856
N-[4-chloro-6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,3-benzoxazol-2-yl]-N-methylmethanesulfonamide
CID 18916393
2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-propylbenzamide
CID 19832677
2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
CID 158293375
3-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 56991091

Frequently Asked Questions

What is the IUPAC name of 3-[7-chloro-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]propanoic acid?
The IUPAC name of 3-[7-chloro-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]propanoic acid (CID 21252168) is 3-[7-chloro-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]propanoic acid.
What is the SMILES notation for 3-[7-chloro-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]propanoic acid?
The canonical SMILES for 3-[7-chloro-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]propanoic acid is Cn1c(C(F)(F)F)cc(=O)n(-c2c(F)cc(Cl)c3oc(CCC(=O)O)cc23)c1=O.
What is the InChIKey of 3-[7-chloro-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]propanoic acid?
The InChIKey is LHBBDNSBEWBOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF4N2O5/c1-23-11(17(20,21)22)6-12(25)24(16(23)28)14-8-4-7(2-3-13(26)27)29-15(8)9(18)5-10(14)19/h4-6H,2-3H2,1H3,(H,26,27).
What are the key properties of 3-[7-chloro-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]propanoic acid?
3-[7-chloro-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]propanoic acid has a molecular weight of 434.73 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-chloro-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]propanoic acid is sourced from PubChem (CID 21252168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).