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

C20H13BrF4N2O6 — CID 18759311

IUPAC2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetic acid
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(Oc3ccccc3OCC(=O)O)c(Br)cc2F)c1=O
InChIInChI=1S/C20H13BrF4N2O6/c1-26-16(20(23,24)25)8-17(28)27(19(26)31)12-7-15(10(21)6-11(12)22)33-14-5-3-2-4-13(14)32-9-18(29)30/h2-8H,9H2,1H3,(H,29,30)
InChIKeyKRFNRWBJHBSOMI-UHFFFAOYSA-N
MW533.23 g/mol
LogP3.71
Rot. Bonds6

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

2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetic acid (PubChem CID 18759311) has the molecular formula C20H13BrF4N2O6 and a molecular weight of 533.23 g/mol. Its IUPAC name is 2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetic acid
PubChem CID18759311
Molecular FormulaC20H13BrF4N2O6
Molecular Weight533.23 g/mol
Exact Mass531.99
IUPAC Name2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetic acid
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(Oc3ccccc3OCC(=O)O)c(Br)cc2F)c1=O
InChIInChI=1S/C20H13BrF4N2O6/c1-26-16(20(23,24)25)8-17(28)27(19(26)31)12-7-15(10(21)6-11(12)22)33-14-5-3-2-4-13(14)32-9-18(29)30/h2-8H,9H2,1H3,(H,29,30)
InChIKeyKRFNRWBJHBSOMI-UHFFFAOYSA-N
XLogP3.71
TPSA99.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.23
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetic acid (CID 18759311) is 2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetic acid is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(Oc3ccccc3OCC(=O)O)c(Br)cc2F)c1=O.
What is the InChIKey of 2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetic acid?
The InChIKey is KRFNRWBJHBSOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrF4N2O6/c1-26-16(20(23,24)25)8-17(28)27(19(26)31)12-7-15(10(21)6-11(12)22)33-14-5-3-2-4-13(14)32-9-18(29)30/h2-8H,9H2,1H3,(H,29,30).
What are the key properties of 2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetic acid?
2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetic acid has a molecular weight of 533.23 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetic acid is sourced from PubChem (CID 18759311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).