6-(4-fluorophenyl)-8-methoxy-4-[[(Z)-2-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]but-2-enyl]amino]-1H-quinazolin-2-one

C26H26F4N4O2 — CID 155728601

About 6-(4-fluorophenyl)-8-methoxy-4-[[(Z)-2-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]but-2-enyl]amino]-1H-quinazolin-2-one

6-(4-fluorophenyl)-8-methoxy-4-[[(Z)-2-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]but-2-enyl]amino]-1H-quinazolin-2-one (PubChem CID 155728601) has the molecular formula C26H26F4N4O2 and a molecular weight of 502.51 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-8-methoxy-4-[[(Z)-2-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]but-2-enyl]amino]-1H-quinazolin-2-one.

Molecular Properties

• Compound Name: 6-(4-fluorophenyl)-8-methoxy-4-[[(Z)-2-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]but-2-enyl]amino]-1H-quinazolin-2-one
• PubChem CID: 155728601
• Molecular Formula: C26H26F4N4O2
• Molecular Weight: 502.51 g/mol
• Exact Mass: 502.20
• IUPAC Name: 6-(4-fluorophenyl)-8-methoxy-4-[[(Z)-2-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]but-2-enyl]amino]-1H-quinazolin-2-one
• SMILES: C/C=C(\C=N\C(=C\CCC)C(F)(F)F)CNc1nc(=O)[nH]c2c(OC)cc(-c3ccc(F)cc3)cc12
• InChI: InChI=1S/C26H26F4N4O2/c1-4-6-7-22(26(28,29)30)31-14-16(5-2)15-32-24-20-12-18(17-8-10-19(27)11-9-17)13-21(36-3)23(20)33-25(35)34-24/h5,7-14H,4,6,15H2,1-3H3,(H2,32,33,34,35)/b16-5+,22-7+,31-14+
• InChIKey: VDDRPRMIHQYYOD-HHEKYTACSA-N
• XLogP: 6.41
• TPSA: 79.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.51
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-8-methoxy-4-[[(Z)-2-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]but-2-enyl]amino]-1H-quinazolin-2-one?

The IUPAC name of 6-(4-fluorophenyl)-8-methoxy-4-[[(Z)-2-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]but-2-enyl]amino]-1H-quinazolin-2-one (CID 155728601) is 6-(4-fluorophenyl)-8-methoxy-4-[[(Z)-2-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]but-2-enyl]amino]-1H-quinazolin-2-one.

What is the SMILES notation for 6-(4-fluorophenyl)-8-methoxy-4-[[(Z)-2-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]but-2-enyl]amino]-1H-quinazolin-2-one?

The canonical SMILES for 6-(4-fluorophenyl)-8-methoxy-4-[[(Z)-2-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]but-2-enyl]amino]-1H-quinazolin-2-one is C/C=C(\C=N\C(=C\CCC)C(F)(F)F)CNc1nc(=O)[nH]c2c(OC)cc(-c3ccc(F)cc3)cc12.

What is the InChIKey of 6-(4-fluorophenyl)-8-methoxy-4-[[(Z)-2-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]but-2-enyl]amino]-1H-quinazolin-2-one?

The InChIKey is VDDRPRMIHQYYOD-HHEKYTACSA-N. The full InChI is InChI=1S/C26H26F4N4O2/c1-4-6-7-22(26(28,29)30)31-14-16(5-2)15-32-24-20-12-18(17-8-10-19(27)11-9-17)13-21(36-3)23(20)33-25(35)34-24/h5,7-14H,4,6,15H2,1-3H3,(H2,32,33,34,35)/b16-5+,22-7+,31-14+.

What are the key properties of 6-(4-fluorophenyl)-8-methoxy-4-[[(Z)-2-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]but-2-enyl]amino]-1H-quinazolin-2-one?

6-(4-fluorophenyl)-8-methoxy-4-[[(Z)-2-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]but-2-enyl]amino]-1H-quinazolin-2-one has a molecular weight of 502.51 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-fluorophenyl)-8-methoxy-4-[[(Z)-2-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]but-2-enyl]amino]-1H-quinazolin-2-one is sourced from PubChem (CID 155728601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).