4-[(E)-2-[5-(4-chloro-3-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

C17H9ClF3N3O4 — CID 5339237

IUPAC4-[(E)-2-[5-(4-chloro-3-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESO=c1nc(/C=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)cc(C(F)(F)F)[nH]1
InChIInChI=1S/C17H9ClF3N3O4/c18-12-5-1-9(7-13(12)24(26)27)14-6-4-11(28-14)3-2-10-8-15(17(19,20)21)23-16(25)22-10/h1-8H,(H,22,23,25)/b3-2+
InChIKeyBEGQZTUYONETGM-NSCUHMNNSA-N
MW411.72 g/mol
LogP4.78
Rot. Bonds4

About 4-[(E)-2-[5-(4-chloro-3-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

4-[(E)-2-[5-(4-chloro-3-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (PubChem CID 5339237) has the molecular formula C17H9ClF3N3O4 and a molecular weight of 411.72 g/mol. Its IUPAC name is 4-[(E)-2-[5-(4-chloro-3-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[(E)-2-[5-(4-chloro-3-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
PubChem CID5339237
Molecular FormulaC17H9ClF3N3O4
Molecular Weight411.72 g/mol
Exact Mass411.02
IUPAC Name4-[(E)-2-[5-(4-chloro-3-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESO=c1nc(/C=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)cc(C(F)(F)F)[nH]1
InChIInChI=1S/C17H9ClF3N3O4/c18-12-5-1-9(7-13(12)24(26)27)14-6-4-11(28-14)3-2-10-8-15(17(19,20)21)23-16(25)22-10/h1-8H,(H,22,23,25)/b3-2+
InChIKeyBEGQZTUYONETGM-NSCUHMNNSA-N
XLogP4.78
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.72
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[5-(4-chloro-3-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The IUPAC name of 4-[(E)-2-[5-(4-chloro-3-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (CID 5339237) is 4-[(E)-2-[5-(4-chloro-3-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[(E)-2-[5-(4-chloro-3-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The canonical SMILES for 4-[(E)-2-[5-(4-chloro-3-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is O=c1nc(/C=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)cc(C(F)(F)F)[nH]1.
What is the InChIKey of 4-[(E)-2-[5-(4-chloro-3-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The InChIKey is BEGQZTUYONETGM-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H9ClF3N3O4/c18-12-5-1-9(7-13(12)24(26)27)14-6-4-11(28-14)3-2-10-8-15(17(19,20)21)23-16(25)22-10/h1-8H,(H,22,23,25)/b3-2+.
What are the key properties of 4-[(E)-2-[5-(4-chloro-3-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
4-[(E)-2-[5-(4-chloro-3-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one has a molecular weight of 411.72 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[5-(4-chloro-3-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 5339237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).