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

C18H13ClF4N2O4 — CID 11235839

IUPACprop-2-enyl (E)-3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate
SMILESC=CCOC(=O)/C=C/c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C18H13ClF4N2O4/c1-3-6-29-16(27)5-4-10-7-13(12(20)8-11(10)19)25-15(26)9-14(18(21,22)23)24(2)17(25)28/h3-5,7-9H,1,6H2,2H3/b5-4+
InChIKeyXZBNHPCHCSRVOK-SNAWJCMRSA-N
MW432.76 g/mol
LogP3.09
Rot. Bonds5

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

prop-2-enyl (E)-3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate (PubChem CID 11235839) has the molecular formula C18H13ClF4N2O4 and a molecular weight of 432.76 g/mol. Its IUPAC name is prop-2-enyl (E)-3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E)-3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate
PubChem CID11235839
Molecular FormulaC18H13ClF4N2O4
Molecular Weight432.76 g/mol
Exact Mass432.05
IUPAC Nameprop-2-enyl (E)-3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate
SMILESC=CCOC(=O)/C=C/c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C18H13ClF4N2O4/c1-3-6-29-16(27)5-4-10-7-13(12(20)8-11(10)19)25-15(26)9-14(18(21,22)23)24(2)17(25)28/h3-5,7-9H,1,6H2,2H3/b5-4+
InChIKeyXZBNHPCHCSRVOK-SNAWJCMRSA-N
XLogP3.09
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.76
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (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 prop-2-enyl (E)-3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate (CID 11235839) is prop-2-enyl (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 prop-2-enyl (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 prop-2-enyl (E)-3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate is C=CCOC(=O)/C=C/c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of prop-2-enyl (E)-3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate?
The InChIKey is XZBNHPCHCSRVOK-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H13ClF4N2O4/c1-3-6-29-16(27)5-4-10-7-13(12(20)8-11(10)19)25-15(26)9-14(18(21,22)23)24(2)17(25)28/h3-5,7-9H,1,6H2,2H3/b5-4+.
What are the key properties of prop-2-enyl (E)-3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate?
prop-2-enyl (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 432.76 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (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 11235839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).