1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]propan-2-one

C31H26F3N3O4 — CID 58272839

About 1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]propan-2-one

1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]propan-2-one (PubChem CID 58272839) has the molecular formula C31H26F3N3O4 and a molecular weight of 561.56 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]propan-2-one
• PubChem CID: 58272839
• Molecular Formula: C31H26F3N3O4
• Molecular Weight: 561.56 g/mol
• Exact Mass: 561.19
• IUPAC Name: 1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]propan-2-one
• SMILES: [C-]#[N+]c1cc2c(Oc3ccc(CC(=O)Cc4ccc(F)cc4F)c(F)c3)ccnc2cc1OCCN1CCOCC1
• InChI: InChI=1S/C31H26F3N3O4/c1-35-29-18-25-28(19-31(29)40-13-10-37-8-11-39-12-9-37)36-7-6-30(25)41-24-5-3-21(27(34)17-24)15-23(38)14-20-2-4-22(32)16-26(20)33/h2-7,16-19H,8-15H2
• InChIKey: ROJMCDHUDYPRJY-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 65.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.56
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]propan-2-one?

The IUPAC name of 1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]propan-2-one (CID 58272839) is 1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]propan-2-one.

What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]propan-2-one?

The canonical SMILES for 1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]propan-2-one is [C-]#[N+]c1cc2c(Oc3ccc(CC(=O)Cc4ccc(F)cc4F)c(F)c3)ccnc2cc1OCCN1CCOCC1.

What is the InChIKey of 1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]propan-2-one?

The InChIKey is ROJMCDHUDYPRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N3O4/c1-35-29-18-25-28(19-31(29)40-13-10-37-8-11-39-12-9-37)36-7-6-30(25)41-24-5-3-21(27(34)17-24)15-23(38)14-20-2-4-22(32)16-26(20)33/h2-7,16-19H,8-15H2.

What are the key properties of 1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]propan-2-one?

1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]propan-2-one has a molecular weight of 561.56 g/mol, XLogP of 6.06, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]propan-2-one is sourced from PubChem (CID 58272839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).