1-(2,4-difluorophenyl)-3-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]propan-2-one

C30H26F3N3O3 — CID 58272165

About 1-(2,4-difluorophenyl)-3-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]propan-2-one

1-(2,4-difluorophenyl)-3-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]propan-2-one (PubChem CID 58272165) has the molecular formula C30H26F3N3O3 and a molecular weight of 533.55 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-(2,4-difluorophenyl)-3-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]propan-2-one
• PubChem CID: 58272165
• Molecular Formula: C30H26F3N3O3
• Molecular Weight: 533.55 g/mol
• Exact Mass: 533.19
• IUPAC Name: 1-(2,4-difluorophenyl)-3-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]propan-2-one
• SMILES: [C-]#[N+]c1cc2c(Oc3ccc(CC(=O)Cc4ccc(F)cc4F)c(F)c3)ccnc2cc1OCCCN(C)C
• InChI: InChI=1S/C30H26F3N3O3/c1-34-28-17-24-27(18-30(28)38-12-4-11-36(2)3)35-10-9-29(24)39-23-8-6-20(26(33)16-23)14-22(37)13-19-5-7-21(31)15-25(19)32/h5-10,15-18H,4,11-14H2,2-3H3
• InChIKey: CCJUEJHZCKVJKP-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 56.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]propan-2-one?

The IUPAC name of 1-(2,4-difluorophenyl)-3-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]propan-2-one (CID 58272165) is 1-(2,4-difluorophenyl)-3-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]propan-2-one.

What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]propan-2-one?

The canonical SMILES for 1-(2,4-difluorophenyl)-3-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]propan-2-one is [C-]#[N+]c1cc2c(Oc3ccc(CC(=O)Cc4ccc(F)cc4F)c(F)c3)ccnc2cc1OCCCN(C)C.

What is the InChIKey of 1-(2,4-difluorophenyl)-3-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]propan-2-one?

The InChIKey is CCJUEJHZCKVJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N3O3/c1-34-28-17-24-27(18-30(28)38-12-4-11-36(2)3)35-10-9-29(24)39-23-8-6-20(26(33)16-23)14-22(37)13-19-5-7-21(31)15-25(19)32/h5-10,15-18H,4,11-14H2,2-3H3.

What are the key properties of 1-(2,4-difluorophenyl)-3-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]propan-2-one?

1-(2,4-difluorophenyl)-3-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]propan-2-one has a molecular weight of 533.55 g/mol, XLogP of 6.68, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-difluorophenyl)-3-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]propan-2-one is sourced from PubChem (CID 58272165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).