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

C18H12F3N3O5 — CID 5339256

IUPAC4-[(E)-2-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESCOc1ccc(-c2ccc(/C=C/c3cc(C(F)(F)F)[nH]c(=O)n3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H12F3N3O5/c1-28-12-4-6-13(14(9-12)24(26)27)15-7-5-11(29-15)3-2-10-8-16(18(19,20)21)23-17(25)22-10/h2-9H,1H3,(H,22,23,25)/b3-2+
InChIKeyHUXFLCMLFDZFJS-NSCUHMNNSA-N
MW407.30 g/mol
LogP4.14
Rot. Bonds5

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

4-[(E)-2-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (PubChem CID 5339256) has the molecular formula C18H12F3N3O5 and a molecular weight of 407.30 g/mol. Its IUPAC name is 4-[(E)-2-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[(E)-2-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
PubChem CID5339256
Molecular FormulaC18H12F3N3O5
Molecular Weight407.30 g/mol
Exact Mass407.07
IUPAC Name4-[(E)-2-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESCOc1ccc(-c2ccc(/C=C/c3cc(C(F)(F)F)[nH]c(=O)n3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H12F3N3O5/c1-28-12-4-6-13(14(9-12)24(26)27)15-7-5-11(29-15)3-2-10-8-16(18(19,20)21)23-17(25)22-10/h2-9H,1H3,(H,22,23,25)/b3-2+
InChIKeyHUXFLCMLFDZFJS-NSCUHMNNSA-N
XLogP4.14
TPSA111.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxy-2-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The IUPAC name of 4-[(E)-2-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (CID 5339256) is 4-[(E)-2-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[(E)-2-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The canonical SMILES for 4-[(E)-2-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is COc1ccc(-c2ccc(/C=C/c3cc(C(F)(F)F)[nH]c(=O)n3)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(E)-2-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The InChIKey is HUXFLCMLFDZFJS-NSCUHMNNSA-N. The full InChI is InChI=1S/C18H12F3N3O5/c1-28-12-4-6-13(14(9-12)24(26)27)15-7-5-11(29-15)3-2-10-8-16(18(19,20)21)23-17(25)22-10/h2-9H,1H3,(H,22,23,25)/b3-2+.
What are the key properties of 4-[(E)-2-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
4-[(E)-2-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one has a molecular weight of 407.30 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 5339256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).