6-chloro-3-[(E)-3-(2-chloro-6-fluorophenyl)but-2-enoyl]-4-phenyl-1H-quinolin-2-one

C25H16Cl2FNO2 — CID 86300874

About 6-chloro-3-[(E)-3-(2-chloro-6-fluorophenyl)but-2-enoyl]-4-phenyl-1H-quinolin-2-one

6-chloro-3-[(E)-3-(2-chloro-6-fluorophenyl)but-2-enoyl]-4-phenyl-1H-quinolin-2-one (PubChem CID 86300874) has the molecular formula C25H16Cl2FNO2 and a molecular weight of 452.31 g/mol. Its IUPAC name is 6-chloro-3-[(E)-3-(2-chloro-6-fluorophenyl)but-2-enoyl]-4-phenyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6-chloro-3-[(E)-3-(2-chloro-6-fluorophenyl)but-2-enoyl]-4-phenyl-1H-quinolin-2-one
• PubChem CID: 86300874
• Molecular Formula: C25H16Cl2FNO2
• Molecular Weight: 452.31 g/mol
• Exact Mass: 451.05
• IUPAC Name: 6-chloro-3-[(E)-3-(2-chloro-6-fluorophenyl)but-2-enoyl]-4-phenyl-1H-quinolin-2-one
• SMILES: C/C(=C\C(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C25H16Cl2FNO2/c1-14(22-18(27)8-5-9-19(22)28)12-21(30)24-23(15-6-3-2-4-7-15)17-13-16(26)10-11-20(17)29-25(24)31/h2-13H,1H3,(H,29,31)/b14-12+
• InChIKey: LCNOBTGKDUXGPQ-WYMLVPIESA-N
• XLogP: 6.93
• TPSA: 49.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.31
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(E)-3-(2-chloro-6-fluorophenyl)but-2-enoyl]-4-phenyl-1H-quinolin-2-one?

The IUPAC name of 6-chloro-3-[(E)-3-(2-chloro-6-fluorophenyl)but-2-enoyl]-4-phenyl-1H-quinolin-2-one (CID 86300874) is 6-chloro-3-[(E)-3-(2-chloro-6-fluorophenyl)but-2-enoyl]-4-phenyl-1H-quinolin-2-one.

What is the SMILES notation for 6-chloro-3-[(E)-3-(2-chloro-6-fluorophenyl)but-2-enoyl]-4-phenyl-1H-quinolin-2-one?

The canonical SMILES for 6-chloro-3-[(E)-3-(2-chloro-6-fluorophenyl)but-2-enoyl]-4-phenyl-1H-quinolin-2-one is C/C(=C\C(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O)c1c(F)cccc1Cl.

What is the InChIKey of 6-chloro-3-[(E)-3-(2-chloro-6-fluorophenyl)but-2-enoyl]-4-phenyl-1H-quinolin-2-one?

The InChIKey is LCNOBTGKDUXGPQ-WYMLVPIESA-N. The full InChI is InChI=1S/C25H16Cl2FNO2/c1-14(22-18(27)8-5-9-19(22)28)12-21(30)24-23(15-6-3-2-4-7-15)17-13-16(26)10-11-20(17)29-25(24)31/h2-13H,1H3,(H,29,31)/b14-12+.

What are the key properties of 6-chloro-3-[(E)-3-(2-chloro-6-fluorophenyl)but-2-enoyl]-4-phenyl-1H-quinolin-2-one?

6-chloro-3-[(E)-3-(2-chloro-6-fluorophenyl)but-2-enoyl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 452.31 g/mol, XLogP of 6.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[(E)-3-(2-chloro-6-fluorophenyl)but-2-enoyl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 86300874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).