3-[3-[4-fluoro-N-[2-(3-fluorophenyl)propyl]anilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione

C29H28F2N2O3 — CID 139920367

About 3-[3-[4-fluoro-N-[2-(3-fluorophenyl)propyl]anilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione

3-[3-[4-fluoro-N-[2-(3-fluorophenyl)propyl]anilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione (PubChem CID 139920367) has the molecular formula C29H28F2N2O3 and a molecular weight of 490.55 g/mol. Its IUPAC name is 3-[3-[4-fluoro-N-[2-(3-fluorophenyl)propyl]anilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[3-[4-fluoro-N-[2-(3-fluorophenyl)propyl]anilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione
• PubChem CID: 139920367
• Molecular Formula: C29H28F2N2O3
• Molecular Weight: 490.55 g/mol
• Exact Mass: 490.21
• IUPAC Name: 3-[3-[4-fluoro-N-[2-(3-fluorophenyl)propyl]anilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione
• SMILES: CC(CN(c1ccc(F)cc1)c1cccc(Nc2c(OC(C)(C)C)c(=O)c2=O)c1)c1cccc(F)c1
• InChI: InChI=1S/C29H28F2N2O3/c1-18(19-7-5-8-21(31)15-19)17-33(23-13-11-20(30)12-14-23)24-10-6-9-22(16-24)32-25-26(34)27(35)28(25)36-29(2,3)4/h5-16,18,32H,17H2,1-4H3
• InChIKey: MEDLBFKGLUUABO-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.55
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-fluoro-N-[2-(3-fluorophenyl)propyl]anilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[3-[4-fluoro-N-[2-(3-fluorophenyl)propyl]anilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione (CID 139920367) is 3-[3-[4-fluoro-N-[2-(3-fluorophenyl)propyl]anilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[3-[4-fluoro-N-[2-(3-fluorophenyl)propyl]anilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[3-[4-fluoro-N-[2-(3-fluorophenyl)propyl]anilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione is CC(CN(c1ccc(F)cc1)c1cccc(Nc2c(OC(C)(C)C)c(=O)c2=O)c1)c1cccc(F)c1.

What is the InChIKey of 3-[3-[4-fluoro-N-[2-(3-fluorophenyl)propyl]anilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione?

The InChIKey is MEDLBFKGLUUABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N2O3/c1-18(19-7-5-8-21(31)15-19)17-33(23-13-11-20(30)12-14-23)24-10-6-9-22(16-24)32-25-26(34)27(35)28(25)36-29(2,3)4/h5-16,18,32H,17H2,1-4H3.

What are the key properties of 3-[3-[4-fluoro-N-[2-(3-fluorophenyl)propyl]anilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione?

3-[3-[4-fluoro-N-[2-(3-fluorophenyl)propyl]anilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione has a molecular weight of 490.55 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-fluoro-N-[2-(3-fluorophenyl)propyl]anilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 139920367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).