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

C25H27Cl2FN4O5 — CID 69319880

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

N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]quinazolin-6-yl]prop-2-enamide (PubChem CID 69319880) has the molecular formula C25H27Cl2FN4O5 and a molecular weight of 553.42 g/mol. Its IUPAC name is N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]quinazolin-6-yl]prop-2-enamide
• PubChem CID: 69319880
• Molecular Formula: C25H27Cl2FN4O5
• Molecular Weight: 553.42 g/mol
• Exact Mass: 552.13
• IUPAC Name: N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]quinazolin-6-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc2c(Nc3cc(Cl)c(Cl)cc3F)ncnc2cc1OCCOCCOCCOCC
• InChI: InChI=1S/C25H27Cl2FN4O5/c1-3-24(33)31-22-11-16-20(14-23(22)37-10-9-36-8-7-35-6-5-34-4-2)29-15-30-25(16)32-21-13-18(27)17(26)12-19(21)28/h3,11-15H,1,4-10H2,2H3,(H,31,33)(H,29,30,32)
• InChIKey: DRZRGERWCAQVAJ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 103.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.42
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]quinazolin-6-yl]prop-2-enamide (CID 69319880) is N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]quinazolin-6-yl]prop-2-enamide.

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

The canonical SMILES for N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3cc(Cl)c(Cl)cc3F)ncnc2cc1OCCOCCOCCOCC.

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

The InChIKey is DRZRGERWCAQVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2FN4O5/c1-3-24(33)31-22-11-16-20(14-23(22)37-10-9-36-8-7-35-6-5-34-4-2)29-15-30-25(16)32-21-13-18(27)17(26)12-19(21)28/h3,11-15H,1,4-10H2,2H3,(H,31,33)(H,29,30,32).

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

N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]quinazolin-6-yl]prop-2-enamide has a molecular weight of 553.42 g/mol, XLogP of 5.39, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 69319880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).