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

C17H10F3N3O4 — CID 5339219

IUPAC4-[(E)-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESO=c1nc(/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc(C(F)(F)F)[nH]1
InChIInChI=1S/C17H10F3N3O4/c18-17(19,20)15-9-10(21-16(24)22-15)5-6-11-7-8-14(27-11)12-3-1-2-4-13(12)23(25)26/h1-9H,(H,21,22,24)/b6-5+
InChIKeyPAENIVRKFFUEPN-AATRIKPKSA-N
MW377.28 g/mol
LogP4.13
Rot. Bonds4

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

4-[(E)-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (PubChem CID 5339219) has the molecular formula C17H10F3N3O4 and a molecular weight of 377.28 g/mol. Its IUPAC name is 4-[(E)-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[(E)-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
PubChem CID5339219
Molecular FormulaC17H10F3N3O4
Molecular Weight377.28 g/mol
Exact Mass377.06
IUPAC Name4-[(E)-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESO=c1nc(/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc(C(F)(F)F)[nH]1
InChIInChI=1S/C17H10F3N3O4/c18-17(19,20)15-9-10(21-16(24)22-15)5-6-11-7-8-14(27-11)12-3-1-2-4-13(12)23(25)26/h1-9H,(H,21,22,24)/b6-5+
InChIKeyPAENIVRKFFUEPN-AATRIKPKSA-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

2-[5-[(E)-2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]furan-2-yl]benzoate
CID 7071488
4-[(Z)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
CID 46502217
4-[2-(2-nitrophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
CID 2986701
4-[2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
CID 91545030
3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enal
CID 4771794
6-methyl-2-[2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid
CID 4736351
2-(4-fluorophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 2875320
5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione
CID 3096631
1-cyclopropyl-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 874866
2-[2-[5-(2,3-dichlorophenyl)furan-2-yl]ethenyl]-5-nitroquinoline
CID 3876576
(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]furan-2-one
CID 914574
(4Z)-2-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 5440460

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The IUPAC name of 4-[(E)-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (CID 5339219) is 4-[(E)-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[(E)-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The canonical SMILES for 4-[(E)-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is O=c1nc(/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc(C(F)(F)F)[nH]1.
What is the InChIKey of 4-[(E)-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The InChIKey is PAENIVRKFFUEPN-AATRIKPKSA-N. The full InChI is InChI=1S/C17H10F3N3O4/c18-17(19,20)15-9-10(21-16(24)22-15)5-6-11-7-8-14(27-11)12-3-1-2-4-13(12)23(25)26/h1-9H,(H,21,22,24)/b6-5+.
What are the key properties of 4-[(E)-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
4-[(E)-2-[5-(2-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-[(E)-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 5339219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).