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

C17H10F3N3O4 — CID 46502217

IUPAC4-[(Z)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESO=c1nc(/C=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc(C(F)(F)F)[nH]1
InChIInChI=1S/C17H10F3N3O4/c18-17(19,20)15-9-11(21-16(24)22-15)3-6-13-7-8-14(27-13)10-1-4-12(5-2-10)23(25)26/h1-9H,(H,21,22,24)/b6-3-
InChIKeyKGJFOVNBCLBWLW-UTCJRWHESA-N
MW377.28 g/mol
LogP4.13
Rot. Bonds4

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

4-[(Z)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (PubChem CID 46502217) has the molecular formula C17H10F3N3O4 and a molecular weight of 377.28 g/mol. Its IUPAC name is 4-[(Z)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[(Z)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
PubChem CID46502217
Molecular FormulaC17H10F3N3O4
Molecular Weight377.28 g/mol
Exact Mass377.06
IUPAC Name4-[(Z)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESO=c1nc(/C=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc(C(F)(F)F)[nH]1
InChIInChI=1S/C17H10F3N3O4/c18-17(19,20)15-9-11(21-16(24)22-15)3-6-13-7-8-14(27-13)10-1-4-12(5-2-10)23(25)26/h1-9H,(H,21,22,24)/b6-3-
InChIKeyKGJFOVNBCLBWLW-UTCJRWHESA-N
XLogP4.13
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 54.13
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)-1H-pyrimidin-2-one
CID 5339219
2-[5-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]furan-2-yl]benzoate
CID 7071488
4-[2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
CID 91545030
4-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]pyridine
CID 5345969
4-methyl-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-1,3-thiazole
CID 9037918
4-(3-nitrophenyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one
CID 91926987
3-(4-nitrophenyl)-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one
CID 177456358
(E)-1-(3,4-dichlorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 19569102
2-[2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid
CID 3276151
(E)-1-(4-methoxyphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 5340118
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 5337275
6-(trifluoromethyl)-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1H-pyrimidin-2-one
CID 2844452

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The IUPAC name of 4-[(Z)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (CID 46502217) is 4-[(Z)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[(Z)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The canonical SMILES for 4-[(Z)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is O=c1nc(/C=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc(C(F)(F)F)[nH]1.
What is the InChIKey of 4-[(Z)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The InChIKey is KGJFOVNBCLBWLW-UTCJRWHESA-N. The full InChI is InChI=1S/C17H10F3N3O4/c18-17(19,20)15-9-11(21-16(24)22-15)3-6-13-7-8-14(27-13)10-1-4-12(5-2-10)23(25)26/h1-9H,(H,21,22,24)/b6-3-.
What are the key properties of 4-[(Z)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
4-[(Z)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one has a molecular weight of 377.28 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 46502217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).