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

C17H14ClF3N2O4 — CID 15679584

IUPACpropan-2-yl (E)-3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]phenyl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C/c1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)ccc1Cl
InChIInChI=1S/C17H14ClF3N2O4/c1-9(2)27-15(25)6-3-10-7-11(4-5-12(10)18)23-14(24)8-13(17(19,20)21)22-16(23)26/h3-9H,1-2H3,(H,22,26)/b6-3+
InChIKeyXEVJUGFWLCAQEV-ZZXKWVIFSA-N
MW402.76 g/mol
LogP3.16
Rot. Bonds4

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

propan-2-yl (E)-3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]phenyl]prop-2-enoate (PubChem CID 15679584) has the molecular formula C17H14ClF3N2O4 and a molecular weight of 402.76 g/mol. Its IUPAC name is propan-2-yl (E)-3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]phenyl]prop-2-enoate
PubChem CID15679584
Molecular FormulaC17H14ClF3N2O4
Molecular Weight402.76 g/mol
Exact Mass402.06
IUPAC Namepropan-2-yl (E)-3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]phenyl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C/c1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)ccc1Cl
InChIInChI=1S/C17H14ClF3N2O4/c1-9(2)27-15(25)6-3-10-7-11(4-5-12(10)18)23-14(24)8-13(17(19,20)21)22-16(23)26/h3-9H,1-2H3,(H,22,26)/b6-3+
InChIKeyXEVJUGFWLCAQEV-ZZXKWVIFSA-N
XLogP3.16
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.76
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]phenyl]prop-2-enoate?
The IUPAC name of propan-2-yl (E)-3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]phenyl]prop-2-enoate (CID 15679584) is propan-2-yl (E)-3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]phenyl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]phenyl]prop-2-enoate?
The canonical SMILES for propan-2-yl (E)-3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]phenyl]prop-2-enoate is CC(C)OC(=O)/C=C/c1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)ccc1Cl.
What is the InChIKey of propan-2-yl (E)-3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]phenyl]prop-2-enoate?
The InChIKey is XEVJUGFWLCAQEV-ZZXKWVIFSA-N. The full InChI is InChI=1S/C17H14ClF3N2O4/c1-9(2)27-15(25)6-3-10-7-11(4-5-12(10)18)23-14(24)8-13(17(19,20)21)22-16(23)26/h3-9H,1-2H3,(H,22,26)/b6-3+.
What are the key properties of propan-2-yl (E)-3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]phenyl]prop-2-enoate?
propan-2-yl (E)-3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]phenyl]prop-2-enoate has a molecular weight of 402.76 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 15679584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).