2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-[1]benzofuro[2,3-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid

C25H19F3N4O5 — CID 68718631

About 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-[1]benzofuro[2,3-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid

2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-[1]benzofuro[2,3-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 68718631) has the molecular formula C25H19F3N4O5 and a molecular weight of 512.44 g/mol. Its IUPAC name is 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-[1]benzofuro[2,3-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-[1]benzofuro[2,3-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid
• PubChem CID: 68718631
• Molecular Formula: C25H19F3N4O5
• Molecular Weight: 512.44 g/mol
• Exact Mass: 512.13
• IUPAC Name: 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-[1]benzofuro[2,3-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(/C=C/c2nc3oc4ccccc4c3c(=O)[nH]2)ccc1-n1cnc(C)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H18N4O3.C2HF3O2/c1-14-12-27(13-24-14)17-9-7-15(11-19(17)29-2)8-10-20-25-22(28)21-16-5-3-4-6-18(16)30-23(21)26-20;3-2(4,5)1(6)7/h3-13H,1-2H3,(H,25,26,28);(H,6,7)/b10-8+
• InChIKey: ABIFFVIWKOFNCT-VRTOBVRTSA-N
• XLogP: 4.98
• TPSA: 123.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.44
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-[1]benzofuro[2,3-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-[1]benzofuro[2,3-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid (CID 68718631) is 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-[1]benzofuro[2,3-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-[1]benzofuro[2,3-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-[1]benzofuro[2,3-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid is COc1cc(/C=C/c2nc3oc4ccccc4c3c(=O)[nH]2)ccc1-n1cnc(C)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-[1]benzofuro[2,3-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid?

The InChIKey is ABIFFVIWKOFNCT-VRTOBVRTSA-N. The full InChI is InChI=1S/C23H18N4O3.C2HF3O2/c1-14-12-27(13-24-14)17-9-7-15(11-19(17)29-2)8-10-20-25-22(28)21-16-5-3-4-6-18(16)30-23(21)26-20;3-2(4,5)1(6)7/h3-13H,1-2H3,(H,25,26,28);(H,6,7)/b10-8+;.

What are the key properties of 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-[1]benzofuro[2,3-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid?

2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-[1]benzofuro[2,3-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 512.44 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-[1]benzofuro[2,3-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68718631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).