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

C30H31FN2O4 — CID 139920385

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

3-[3-[N-[2-(3-fluorophenyl)propyl]-4-methoxyanilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione (PubChem CID 139920385) has the molecular formula C30H31FN2O4 and a molecular weight of 502.59 g/mol. Its IUPAC name is 3-[3-[N-[2-(3-fluorophenyl)propyl]-4-methoxyanilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[3-[N-[2-(3-fluorophenyl)propyl]-4-methoxyanilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione
• PubChem CID: 139920385
• Molecular Formula: C30H31FN2O4
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.23
• IUPAC Name: 3-[3-[N-[2-(3-fluorophenyl)propyl]-4-methoxyanilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione
• SMILES: COc1ccc(N(CC(C)c2cccc(F)c2)c2cccc(Nc3c(OC(C)(C)C)c(=O)c3=O)c2)cc1
• InChI: InChI=1S/C30H31FN2O4/c1-19(20-8-6-9-21(31)16-20)18-33(23-12-14-25(36-5)15-13-23)24-11-7-10-22(17-24)32-26-27(34)28(35)29(26)37-30(2,3)4/h6-17,19,32H,18H2,1-5H3
• InChIKey: GVEXOSFSFFWMLA-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[3-[N-[2-(3-fluorophenyl)propyl]-4-methoxyanilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione (CID 139920385) is 3-[3-[N-[2-(3-fluorophenyl)propyl]-4-methoxyanilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione.

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

The canonical SMILES for 3-[3-[N-[2-(3-fluorophenyl)propyl]-4-methoxyanilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione is COc1ccc(N(CC(C)c2cccc(F)c2)c2cccc(Nc3c(OC(C)(C)C)c(=O)c3=O)c2)cc1.

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

The InChIKey is GVEXOSFSFFWMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN2O4/c1-19(20-8-6-9-21(31)16-20)18-33(23-12-14-25(36-5)15-13-23)24-11-7-10-22(17-24)32-26-27(34)28(35)29(26)37-30(2,3)4/h6-17,19,32H,18H2,1-5H3.

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

3-[3-[N-[2-(3-fluorophenyl)propyl]-4-methoxyanilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione has a molecular weight of 502.59 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[N-[2-(3-fluorophenyl)propyl]-4-methoxyanilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 139920385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).