N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]-2-methoxyacetamide

C29H37Cl2FN4O8 — CID 69314407

About N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]-2-methoxyacetamide

N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]-2-methoxyacetamide (PubChem CID 69314407) has the molecular formula C29H37Cl2FN4O8 and a molecular weight of 659.54 g/mol. Its IUPAC name is N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]-2-methoxyacetamide
• PubChem CID: 69314407
• Molecular Formula: C29H37Cl2FN4O8
• Molecular Weight: 659.54 g/mol
• Exact Mass: 658.20
• IUPAC Name: N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]-2-methoxyacetamide
• SMILES: CCOCCOCCOCCOCCOCCOc1cc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2cc1NC(=O)COC
• InChI: InChI=1S/C29H37Cl2FN4O8/c1-3-39-4-5-40-6-7-41-8-9-42-10-11-43-12-13-44-27-17-24-20(14-26(27)35-28(37)18-38-2)29(34-19-33-24)36-25-16-22(31)21(30)15-23(25)32/h14-17,19H,3-13,18H2,1-2H3,(H,35,37)(H,33,34,36)
• InChIKey: SIILRGZHVIEAJT-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 131.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.54
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]-2-methoxyacetamide?

The IUPAC name of N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]-2-methoxyacetamide (CID 69314407) is N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]-2-methoxyacetamide.

What is the SMILES notation for N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]-2-methoxyacetamide?

The canonical SMILES for N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]-2-methoxyacetamide is CCOCCOCCOCCOCCOCCOc1cc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2cc1NC(=O)COC.

What is the InChIKey of N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]-2-methoxyacetamide?

The InChIKey is SIILRGZHVIEAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37Cl2FN4O8/c1-3-39-4-5-40-6-7-41-8-9-42-10-11-43-12-13-44-27-17-24-20(14-26(27)35-28(37)18-38-2)29(34-19-33-24)36-25-16-22(31)21(30)15-23(25)32/h14-17,19H,3-13,18H2,1-2H3,(H,35,37)(H,33,34,36).

What are the key properties of N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]-2-methoxyacetamide?

N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]-2-methoxyacetamide has a molecular weight of 659.54 g/mol, XLogP of 4.89, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]-2-methoxyacetamide is sourced from PubChem (CID 69314407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).