1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(pentan-3-ylamino)ethoxy]quinolin-4-yl]oxyphenyl]urea

C30H28F3N5O3 — CID 59439303

About 1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(pentan-3-ylamino)ethoxy]quinolin-4-yl]oxyphenyl]urea

1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(pentan-3-ylamino)ethoxy]quinolin-4-yl]oxyphenyl]urea (PubChem CID 59439303) has the molecular formula C30H28F3N5O3 and a molecular weight of 563.58 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(pentan-3-ylamino)ethoxy]quinolin-4-yl]oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(pentan-3-ylamino)ethoxy]quinolin-4-yl]oxyphenyl]urea
• PubChem CID: 59439303
• Molecular Formula: C30H28F3N5O3
• Molecular Weight: 563.58 g/mol
• Exact Mass: 563.21
• IUPAC Name: 1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(pentan-3-ylamino)ethoxy]quinolin-4-yl]oxyphenyl]urea
• SMILES: [C-]#[N+]c1cc2c(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)ccnc2cc1OCCNC(CC)CC
• InChI: InChI=1S/C30H28F3N5O3/c1-4-19(5-2)35-12-13-40-29-17-26-21(16-27(29)34-3)28(10-11-36-26)41-20-7-9-25(23(33)15-20)38-30(39)37-24-8-6-18(31)14-22(24)32/h6-11,14-17,19,35H,4-5,12-13H2,1-2H3,(H2,37,38,39)
• InChIKey: YCHLXDQFAOQKKN-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 88.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.58
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	3
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-[2-fluoro-4-[6-isocyano-7-[2-(pentan-3-ylamino)ethoxy]quinolin-4-yl]oxyphenyl]urea?

The IUPAC name of 1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(pentan-3-ylamino)ethoxy]quinolin-4-yl]oxyphenyl]urea (CID 59439303) is 1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(pentan-3-ylamino)ethoxy]quinolin-4-yl]oxyphenyl]urea.

What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(pentan-3-ylamino)ethoxy]quinolin-4-yl]oxyphenyl]urea?

The canonical SMILES for 1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(pentan-3-ylamino)ethoxy]quinolin-4-yl]oxyphenyl]urea is [C-]#[N+]c1cc2c(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)ccnc2cc1OCCNC(CC)CC.

What is the InChIKey of 1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(pentan-3-ylamino)ethoxy]quinolin-4-yl]oxyphenyl]urea?

The InChIKey is YCHLXDQFAOQKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O3/c1-4-19(5-2)35-12-13-40-29-17-26-21(16-27(29)34-3)28(10-11-36-26)41-20-7-9-25(23(33)15-20)38-30(39)37-24-8-6-18(31)14-22(24)32/h6-11,14-17,19,35H,4-5,12-13H2,1-2H3,(H2,37,38,39).

What are the key properties of 1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(pentan-3-ylamino)ethoxy]quinolin-4-yl]oxyphenyl]urea?

1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(pentan-3-ylamino)ethoxy]quinolin-4-yl]oxyphenyl]urea has a molecular weight of 563.58 g/mol, XLogP of 7.80, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(pentan-3-ylamino)ethoxy]quinolin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 59439303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).