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

C18H16ClF3N2O4 — CID 15679585

IUPACpropan-2-yl (E)-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C/c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl
InChIInChI=1S/C18H16ClF3N2O4/c1-10(2)28-16(26)7-4-11-8-12(5-6-13(11)19)24-15(25)9-14(18(20,21)22)23(3)17(24)27/h4-10H,1-3H3/b7-4+
InChIKeyQEUAZVFCRHOYNO-QPJJXVBHSA-N
MW416.78 g/mol
LogP3.17
Rot. Bonds4

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

propan-2-yl (E)-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate (PubChem CID 15679585) has the molecular formula C18H16ClF3N2O4 and a molecular weight of 416.78 g/mol. Its IUPAC name is propan-2-yl (E)-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate
PubChem CID15679585
Molecular FormulaC18H16ClF3N2O4
Molecular Weight416.78 g/mol
Exact Mass416.08
IUPAC Namepropan-2-yl (E)-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C/c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl
InChIInChI=1S/C18H16ClF3N2O4/c1-10(2)28-16(26)7-4-11-8-12(5-6-13(11)19)24-15(25)9-14(18(20,21)22)23(3)17(24)27/h4-10H,1-3H3/b7-4+
InChIKeyQEUAZVFCRHOYNO-QPJJXVBHSA-N
XLogP3.17
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.78
LogP ≤ 53.17
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 propan-2-yl (E)-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate?
The IUPAC name of propan-2-yl (E)-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate (CID 15679585) is propan-2-yl (E)-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate?
The canonical SMILES for propan-2-yl (E)-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate is CC(C)OC(=O)/C=C/c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl.
What is the InChIKey of propan-2-yl (E)-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate?
The InChIKey is QEUAZVFCRHOYNO-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H16ClF3N2O4/c1-10(2)28-16(26)7-4-11-8-12(5-6-13(11)19)24-15(25)9-14(18(20,21)22)23(3)17(24)27/h4-10H,1-3H3/b7-4+.
What are the key properties of propan-2-yl (E)-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate?
propan-2-yl (E)-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate has a molecular weight of 416.78 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 15679585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).