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

C17H9ClF3N3O4 — CID 5339245

IUPAC4-[(E)-2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESO=c1nc(/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)cc(C(F)(F)F)[nH]1
InChIInChI=1S/C17H9ClF3N3O4/c18-13-8-10(24(26)27)2-5-12(13)14-6-4-11(28-14)3-1-9-7-15(17(19,20)21)23-16(25)22-9/h1-8H,(H,22,23,25)/b3-1+
InChIKeyPEQWUDCIMNSWLR-HNQUOIGGSA-N
MW411.72 g/mol
LogP4.78
Rot. Bonds4

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

4-[(E)-2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (PubChem CID 5339245) has the molecular formula C17H9ClF3N3O4 and a molecular weight of 411.72 g/mol. Its IUPAC name is 4-[(E)-2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[(E)-2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
PubChem CID5339245
Molecular FormulaC17H9ClF3N3O4
Molecular Weight411.72 g/mol
Exact Mass411.02
IUPAC Name4-[(E)-2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESO=c1nc(/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)cc(C(F)(F)F)[nH]1
InChIInChI=1S/C17H9ClF3N3O4/c18-13-8-10(24(26)27)2-5-12(13)14-6-4-11(28-14)3-1-9-7-15(17(19,20)21)23-16(25)22-9/h1-8H,(H,22,23,25)/b3-1+
InChIKeyPEQWUDCIMNSWLR-HNQUOIGGSA-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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Related Compounds

4-{(E)-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl}-6-(trifluoromethyl)pyrimidin-2(1H)-one
CID 5339219
4-{(E)-2-[5-(2,5-dimethyl-4-nitrophenyl)-2-furyl]vinyl}-6-(trifluoromethyl)pyrimidin-2(1H)-one
CID 5760405
4-[2-(5-{4-nitro-2-methoxyphenyl}-2-furyl)vinyl]-6-(trifluoromethyl)-2(3H)-pyrimidinone
CID 5721537
6-{2-[5-(4-chloro-3-nitrophenyl)-2-furyl]vinyl}-4-(trifluoromethyl)-2(1H)-pyrimidinone
CID 5339237
4-[2-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
CID 2844485
4-[2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
CID 2893898
4-[2-[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
CID 3119595
5-{[5-(2-Chloro-4-nitrophenyl)-2-furyl]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2243859
3-[5-(2-chloro-4-nitrophenyl)-2-furyl]-2-cyano-N-(4-fluorophenyl)acrylamide
CID 1350949
4-{[5-(2-chloro-4-nitrophenyl)-2-furyl]methylene}-2-(2-fluorophenyl)-1,3-oxazol-5(4H)-one
CID 2199375
(4Z)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2203916
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 5350600

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The IUPAC name of 4-[(E)-2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (CID 5339245) is 4-[(E)-2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[(E)-2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The canonical SMILES for 4-[(E)-2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is O=c1nc(/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)cc(C(F)(F)F)[nH]1.
What is the InChIKey of 4-[(E)-2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The InChIKey is PEQWUDCIMNSWLR-HNQUOIGGSA-N. The full InChI is InChI=1S/C17H9ClF3N3O4/c18-13-8-10(24(26)27)2-5-12(13)14-6-4-11(28-14)3-1-9-7-15(17(19,20)21)23-16(25)22-9/h1-8H,(H,22,23,25)/b3-1+.
What are the key properties of 4-[(E)-2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
4-[(E)-2-[5-(2-chloro-4-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-(2-chloro-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 5339245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).