2-[5-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]furan-2-yl]benzoate

C18H10F3N2O4- — CID 7071488

IUPAC2-[5-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]furan-2-yl]benzoate
SMILESO=C([O-])c1ccccc1-c1ccc(/C=C/c2cc(C(F)(F)F)[nH]c(=O)n2)o1
InChIInChI=1S/C18H11F3N2O4/c19-18(20,21)15-9-10(22-17(26)23-15)5-6-11-7-8-14(27-11)12-3-1-2-4-13(12)16(24)25/h1-9H,(H,24,25)(H,22,23,26)/p-1/b6-5+
InChIKeyVGIXFCSVXBCUBQ-AATRIKPKSA-M
MW375.28 g/mol
LogP2.58
Rot. Bonds4

About 2-[5-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]furan-2-yl]benzoate

2-[5-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]furan-2-yl]benzoate (PubChem CID 7071488) has the molecular formula C18H10F3N2O4- and a molecular weight of 375.28 g/mol. Its IUPAC name is 2-[5-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]furan-2-yl]benzoate.

Molecular Properties

Compound Name2-[5-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]furan-2-yl]benzoate
PubChem CID7071488
Molecular FormulaC18H10F3N2O4-
Molecular Weight375.28 g/mol
Exact Mass375.06
IUPAC Name2-[5-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]furan-2-yl]benzoate
SMILESO=C([O-])c1ccccc1-c1ccc(/C=C/c2cc(C(F)(F)F)[nH]c(=O)n2)o1
InChIInChI=1S/C18H11F3N2O4/c19-18(20,21)15-9-10(22-17(26)23-15)5-6-11-7-8-14(27-11)12-3-1-2-4-13(12)16(24)25/h1-9H,(H,24,25)(H,22,23,26)/p-1/b6-5+
InChIKeyVGIXFCSVXBCUBQ-AATRIKPKSA-M
XLogP2.58
TPSA99.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]furan-2-yl]benzoate?
The IUPAC name of 2-[5-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]furan-2-yl]benzoate (CID 7071488) is 2-[5-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]furan-2-yl]benzoate.
What is the SMILES notation for 2-[5-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]furan-2-yl]benzoate?
The canonical SMILES for 2-[5-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]furan-2-yl]benzoate is O=C([O-])c1ccccc1-c1ccc(/C=C/c2cc(C(F)(F)F)[nH]c(=O)n2)o1.
What is the InChIKey of 2-[5-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]furan-2-yl]benzoate?
The InChIKey is VGIXFCSVXBCUBQ-AATRIKPKSA-M. The full InChI is InChI=1S/C18H11F3N2O4/c19-18(20,21)15-9-10(22-17(26)23-15)5-6-11-7-8-14(27-11)12-3-1-2-4-13(12)16(24)25/h1-9H,(H,24,25)(H,22,23,26)/p-1/b6-5+.
What are the key properties of 2-[5-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]furan-2-yl]benzoate?
2-[5-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]furan-2-yl]benzoate has a molecular weight of 375.28 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]furan-2-yl]benzoate is sourced from PubChem (CID 7071488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).