ethyl (E)-3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate

C17H13ClF4N2O4 — CID 11304717

IUPACethyl (E)-3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C17H13ClF4N2O4/c1-3-28-15(26)5-4-9-6-12(11(19)7-10(9)18)24-14(25)8-13(17(20,21)22)23(2)16(24)27/h4-8H,3H2,1-2H3/b5-4+
InChIKeyDRGJUHJQZCSBOD-SNAWJCMRSA-N
MW420.75 g/mol
LogP2.92
Rot. Bonds4

About ethyl (E)-3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate

ethyl (E)-3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate (PubChem CID 11304717) has the molecular formula C17H13ClF4N2O4 and a molecular weight of 420.75 g/mol. Its IUPAC name is ethyl (E)-3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate
PubChem CID11304717
Molecular FormulaC17H13ClF4N2O4
Molecular Weight420.75 g/mol
Exact Mass420.05
IUPAC Nameethyl (E)-3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C17H13ClF4N2O4/c1-3-28-15(26)5-4-9-6-12(11(19)7-10(9)18)24-14(25)8-13(17(20,21)22)23(2)16(24)27/h4-8H,3H2,1-2H3/b5-4+
InChIKeyDRGJUHJQZCSBOD-SNAWJCMRSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate (CID 11304717) is ethyl (E)-3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of ethyl (E)-3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate?
The InChIKey is DRGJUHJQZCSBOD-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H13ClF4N2O4/c1-3-28-15(26)5-4-9-6-12(11(19)7-10(9)18)24-14(25)8-13(17(20,21)22)23(2)16(24)27/h4-8H,3H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate?
ethyl (E)-3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate has a molecular weight of 420.75 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 11304717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).