[6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enylphenyl] acetate

C17H13ClF4N2O4 — CID 19702779

IUPAC[6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enylphenyl] acetate
SMILESC=CCc1c(OC(C)=O)c(Cl)cc(F)c1-n1c(=O)cc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C17H13ClF4N2O4/c1-4-5-9-14(11(19)6-10(18)15(9)28-8(2)25)24-13(26)7-12(17(20,21)22)23(3)16(24)27/h4,6-7H,1,5H2,2-3H3
InChIKeyVXODTJYSMSMQKE-UHFFFAOYSA-N
MW420.75 g/mol
LogP3.00
Rot. Bonds4

About [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enylphenyl] acetate

[6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enylphenyl] acetate (PubChem CID 19702779) has the molecular formula C17H13ClF4N2O4 and a molecular weight of 420.75 g/mol. Its IUPAC name is [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enylphenyl] acetate.

Molecular Properties

Compound Name[6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enylphenyl] acetate
PubChem CID19702779
Molecular FormulaC17H13ClF4N2O4
Molecular Weight420.75 g/mol
Exact Mass420.05
IUPAC Name[6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enylphenyl] acetate
SMILESC=CCc1c(OC(C)=O)c(Cl)cc(F)c1-n1c(=O)cc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C17H13ClF4N2O4/c1-4-5-9-14(11(19)6-10(18)15(9)28-8(2)25)24-13(26)7-12(17(20,21)22)23(3)16(24)27/h4,6-7H,1,5H2,2-3H3
InChIKeyVXODTJYSMSMQKE-UHFFFAOYSA-N
XLogP3.00
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.75
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enylphenyl] acetate?
The IUPAC name of [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enylphenyl] acetate (CID 19702779) is [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enylphenyl] acetate.
What is the SMILES notation for [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enylphenyl] acetate?
The canonical SMILES for [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enylphenyl] acetate is C=CCc1c(OC(C)=O)c(Cl)cc(F)c1-n1c(=O)cc(C(F)(F)F)n(C)c1=O.
What is the InChIKey of [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enylphenyl] acetate?
The InChIKey is VXODTJYSMSMQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF4N2O4/c1-4-5-9-14(11(19)6-10(18)15(9)28-8(2)25)24-13(26)7-12(17(20,21)22)23(3)16(24)27/h4,6-7H,1,5H2,2-3H3.
What are the key properties of [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enylphenyl] acetate?
[6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enylphenyl] acetate has a molecular weight of 420.75 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enylphenyl] acetate is sourced from PubChem (CID 19702779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).