2-[1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]cyclopropanecarbonyl]oxyacetic acid

C18H13ClF4N2O7 — CID 167137276

IUPAC2-[1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]cyclopropanecarbonyl]oxyacetic acid
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(OC3(C(=O)OCC(=O)O)CC3)c(Cl)cc2F)c1=O
InChIInChI=1S/C18H13ClF4N2O7/c1-24-12(18(21,22)23)6-13(26)25(16(24)30)10-5-11(8(19)4-9(10)20)32-17(2-3-17)15(29)31-7-14(27)28/h4-6H,2-3,7H2,1H3,(H,27,28)
InChIKeyIIWDXMIUQKJKOY-UHFFFAOYSA-N
MW480.75 g/mol
LogP1.89
Rot. Bonds6

About 2-[1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]cyclopropanecarbonyl]oxyacetic acid

2-[1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]cyclopropanecarbonyl]oxyacetic acid (PubChem CID 167137276) has the molecular formula C18H13ClF4N2O7 and a molecular weight of 480.75 g/mol. Its IUPAC name is 2-[1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]cyclopropanecarbonyl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]cyclopropanecarbonyl]oxyacetic acid
PubChem CID167137276
Molecular FormulaC18H13ClF4N2O7
Molecular Weight480.75 g/mol
Exact Mass480.03
IUPAC Name2-[1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]cyclopropanecarbonyl]oxyacetic acid
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(OC3(C(=O)OCC(=O)O)CC3)c(Cl)cc2F)c1=O
InChIInChI=1S/C18H13ClF4N2O7/c1-24-12(18(21,22)23)6-13(26)25(16(24)30)10-5-11(8(19)4-9(10)20)32-17(2-3-17)15(29)31-7-14(27)28/h4-6H,2-3,7H2,1H3,(H,27,28)
InChIKeyIIWDXMIUQKJKOY-UHFFFAOYSA-N
XLogP1.89
TPSA116.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.75
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]cyclopropanecarbonyl]oxyacetic acid?
The IUPAC name of 2-[1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]cyclopropanecarbonyl]oxyacetic acid (CID 167137276) is 2-[1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]cyclopropanecarbonyl]oxyacetic acid.
What is the SMILES notation for 2-[1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]cyclopropanecarbonyl]oxyacetic acid?
The canonical SMILES for 2-[1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]cyclopropanecarbonyl]oxyacetic acid is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(OC3(C(=O)OCC(=O)O)CC3)c(Cl)cc2F)c1=O.
What is the InChIKey of 2-[1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]cyclopropanecarbonyl]oxyacetic acid?
The InChIKey is IIWDXMIUQKJKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF4N2O7/c1-24-12(18(21,22)23)6-13(26)25(16(24)30)10-5-11(8(19)4-9(10)20)32-17(2-3-17)15(29)31-7-14(27)28/h4-6H,2-3,7H2,1H3,(H,27,28).
What are the key properties of 2-[1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]cyclopropanecarbonyl]oxyacetic acid?
2-[1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]cyclopropanecarbonyl]oxyacetic acid has a molecular weight of 480.75 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]cyclopropanecarbonyl]oxyacetic acid is sourced from PubChem (CID 167137276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).