5,7-dichloro-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid

C23H17Cl2F3N4O4 — CID 173103781

About 5,7-dichloro-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid

5,7-dichloro-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 173103781) has the molecular formula C23H17Cl2F3N4O4 and a molecular weight of 541.31 g/mol. Its IUPAC name is 5,7-dichloro-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5,7-dichloro-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
• PubChem CID: 173103781
• Molecular Formula: C23H17Cl2F3N4O4
• Molecular Weight: 541.31 g/mol
• Exact Mass: 540.06
• IUPAC Name: 5,7-dichloro-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(C=Cc2nc3cc(Cl)cc(Cl)c3c(=O)[nH]2)ccc1-n1cnc(C)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H16Cl2N4O2.C2HF3O2/c1-12-10-27(11-24-12)17-5-3-13(7-18(17)29-2)4-6-19-25-16-9-14(22)8-15(23)20(16)21(28)26-19;3-2(4,5)1(6)7/h3-11H,1-2H3,(H,25,26,28);(H,6,7)
• InChIKey: YNYGHFAYBOWGLW-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 110.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.31
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 5,7-dichloro-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid (CID 173103781) is 5,7-dichloro-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5,7-dichloro-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5,7-dichloro-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid is COc1cc(C=Cc2nc3cc(Cl)cc(Cl)c3c(=O)[nH]2)ccc1-n1cnc(C)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 5,7-dichloro-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?

The InChIKey is YNYGHFAYBOWGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O2.C2HF3O2/c1-12-10-27(11-24-12)17-5-3-13(7-18(17)29-2)4-6-19-25-16-9-14(22)8-15(23)20(16)21(28)26-19;3-2(4,5)1(6)7/h3-11H,1-2H3,(H,25,26,28);(H,6,7).

What are the key properties of 5,7-dichloro-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?

5,7-dichloro-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 541.31 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dichloro-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173103781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).