4-[2-chloro-5-[3-(difluoromethyl)-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenoxy]-3-methoxybut-2-enoic acid

C17H11ClF6N2O6 — CID 173080820

IUPAC4-[2-chloro-5-[3-(difluoromethyl)-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenoxy]-3-methoxybut-2-enoic acid
SMILESCOC(=CC(=O)O)COc1cc(-n2c(=O)cc(C(F)(F)F)n(C(F)F)c2=O)c(F)cc1Cl
InChIInChI=1S/C17H11ClF6N2O6/c1-31-7(2-14(28)29)6-32-11-4-10(9(19)3-8(11)18)25-13(27)5-12(17(22,23)24)26(15(20)21)16(25)30/h2-5,15H,6H2,1H3,(H,28,29)
InChIKeyZWZOYFIIHFRJII-UHFFFAOYSA-N
MW488.72 g/mol
LogP3.20
Rot. Bonds7

About 4-[2-chloro-5-[3-(difluoromethyl)-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenoxy]-3-methoxybut-2-enoic acid

4-[2-chloro-5-[3-(difluoromethyl)-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenoxy]-3-methoxybut-2-enoic acid (PubChem CID 173080820) has the molecular formula C17H11ClF6N2O6 and a molecular weight of 488.72 g/mol. Its IUPAC name is 4-[2-chloro-5-[3-(difluoromethyl)-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenoxy]-3-methoxybut-2-enoic acid.

Molecular Properties

Compound Name4-[2-chloro-5-[3-(difluoromethyl)-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenoxy]-3-methoxybut-2-enoic acid
PubChem CID173080820
Molecular FormulaC17H11ClF6N2O6
Molecular Weight488.72 g/mol
Exact Mass488.02
IUPAC Name4-[2-chloro-5-[3-(difluoromethyl)-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenoxy]-3-methoxybut-2-enoic acid
SMILESCOC(=CC(=O)O)COc1cc(-n2c(=O)cc(C(F)(F)F)n(C(F)F)c2=O)c(F)cc1Cl
InChIInChI=1S/C17H11ClF6N2O6/c1-31-7(2-14(28)29)6-32-11-4-10(9(19)3-8(11)18)25-13(27)5-12(17(22,23)24)26(15(20)21)16(25)30/h2-5,15H,6H2,1H3,(H,28,29)
InChIKeyZWZOYFIIHFRJII-UHFFFAOYSA-N
XLogP3.20
TPSA99.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.72
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-[3-(difluoromethyl)-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenoxy]-3-methoxybut-2-enoic acid?
The IUPAC name of 4-[2-chloro-5-[3-(difluoromethyl)-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenoxy]-3-methoxybut-2-enoic acid (CID 173080820) is 4-[2-chloro-5-[3-(difluoromethyl)-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenoxy]-3-methoxybut-2-enoic acid.
What is the SMILES notation for 4-[2-chloro-5-[3-(difluoromethyl)-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenoxy]-3-methoxybut-2-enoic acid?
The canonical SMILES for 4-[2-chloro-5-[3-(difluoromethyl)-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenoxy]-3-methoxybut-2-enoic acid is COC(=CC(=O)O)COc1cc(-n2c(=O)cc(C(F)(F)F)n(C(F)F)c2=O)c(F)cc1Cl.
What is the InChIKey of 4-[2-chloro-5-[3-(difluoromethyl)-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenoxy]-3-methoxybut-2-enoic acid?
The InChIKey is ZWZOYFIIHFRJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF6N2O6/c1-31-7(2-14(28)29)6-32-11-4-10(9(19)3-8(11)18)25-13(27)5-12(17(22,23)24)26(15(20)21)16(25)30/h2-5,15H,6H2,1H3,(H,28,29).
What are the key properties of 4-[2-chloro-5-[3-(difluoromethyl)-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenoxy]-3-methoxybut-2-enoic acid?
4-[2-chloro-5-[3-(difluoromethyl)-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenoxy]-3-methoxybut-2-enoic acid has a molecular weight of 488.72 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-[3-(difluoromethyl)-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenoxy]-3-methoxybut-2-enoic acid is sourced from PubChem (CID 173080820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).