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

C18H15ClF4N2O4 — CID 19702762

IUPAC[6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enylphenyl] propanoate
SMILESC=CCc1c(OC(=O)CC)c(Cl)cc(F)c1-n1c(=O)cc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C18H15ClF4N2O4/c1-4-6-9-15(11(20)7-10(19)16(9)29-14(27)5-2)25-13(26)8-12(18(21,22)23)24(3)17(25)28/h4,7-8H,1,5-6H2,2-3H3
InChIKeyORMBYGDHRYPUHD-UHFFFAOYSA-N
MW434.77 g/mol
LogP3.39
Rot. Bonds5

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

[6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enylphenyl] propanoate (PubChem CID 19702762) has the molecular formula C18H15ClF4N2O4 and a molecular weight of 434.77 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] propanoate.

Molecular Properties

Compound Name[6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enylphenyl] propanoate
PubChem CID19702762
Molecular FormulaC18H15ClF4N2O4
Molecular Weight434.77 g/mol
Exact Mass434.07
IUPAC Name[6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enylphenyl] propanoate
SMILESC=CCc1c(OC(=O)CC)c(Cl)cc(F)c1-n1c(=O)cc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C18H15ClF4N2O4/c1-4-6-9-15(11(20)7-10(19)16(9)29-14(27)5-2)25-13(26)8-12(18(21,22)23)24(3)17(25)28/h4,7-8H,1,5-6H2,2-3H3
InChIKeyORMBYGDHRYPUHD-UHFFFAOYSA-N
XLogP3.39
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.77
LogP ≤ 53.39
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] propanoate?
The IUPAC name of [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enylphenyl] propanoate (CID 19702762) is [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enylphenyl] propanoate.
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] propanoate?
The canonical SMILES for [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enylphenyl] propanoate is C=CCc1c(OC(=O)CC)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] propanoate?
The InChIKey is ORMBYGDHRYPUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF4N2O4/c1-4-6-9-15(11(20)7-10(19)16(9)29-14(27)5-2)25-13(26)8-12(18(21,22)23)24(3)17(25)28/h4,7-8H,1,5-6H2,2-3H3.
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] propanoate?
[6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enylphenyl] propanoate has a molecular weight of 434.77 g/mol, XLogP of 3.39, 5 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] propanoate is sourced from PubChem (CID 19702762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).