2-chloro-N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-(2-fluoroethoxy)ethoxy]quinazolin-6-yl]acetamide

C20H17Cl3F2N4O3 — CID 24960475

About 2-chloro-N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-(2-fluoroethoxy)ethoxy]quinazolin-6-yl]acetamide

2-chloro-N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-(2-fluoroethoxy)ethoxy]quinazolin-6-yl]acetamide (PubChem CID 24960475) has the molecular formula C20H17Cl3F2N4O3 and a molecular weight of 505.74 g/mol. Its IUPAC name is 2-chloro-N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-(2-fluoroethoxy)ethoxy]quinazolin-6-yl]acetamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-(2-fluoroethoxy)ethoxy]quinazolin-6-yl]acetamide
• PubChem CID: 24960475
• Molecular Formula: C20H17Cl3F2N4O3
• Molecular Weight: 505.74 g/mol
• Exact Mass: 504.03
• IUPAC Name: 2-chloro-N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-(2-fluoroethoxy)ethoxy]quinazolin-6-yl]acetamide
• SMILES: O=C(CCl)Nc1cc2c(Nc3cc(Cl)c(Cl)cc3F)ncnc2cc1OCCOCCF
• InChI: InChI=1S/C20H17Cl3F2N4O3/c21-9-19(30)28-17-5-11-15(8-18(17)32-4-3-31-2-1-24)26-10-27-20(11)29-16-7-13(23)12(22)6-14(16)25/h5-8,10H,1-4,9H2,(H,28,30)(H,26,27,29)
• InChIKey: NIBZYSBXZIUMFJ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.74
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-(2-fluoroethoxy)ethoxy]quinazolin-6-yl]acetamide (CID 24960475) is 2-chloro-N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-(2-fluoroethoxy)ethoxy]quinazolin-6-yl]acetamide.

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

The canonical SMILES for 2-chloro-N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-(2-fluoroethoxy)ethoxy]quinazolin-6-yl]acetamide is O=C(CCl)Nc1cc2c(Nc3cc(Cl)c(Cl)cc3F)ncnc2cc1OCCOCCF.

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

The InChIKey is NIBZYSBXZIUMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl3F2N4O3/c21-9-19(30)28-17-5-11-15(8-18(17)32-4-3-31-2-1-24)26-10-27-20(11)29-16-7-13(23)12(22)6-14(16)25/h5-8,10H,1-4,9H2,(H,28,30)(H,26,27,29).

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

2-chloro-N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-(2-fluoroethoxy)ethoxy]quinazolin-6-yl]acetamide has a molecular weight of 505.74 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-(2-fluoroethoxy)ethoxy]quinazolin-6-yl]acetamide is sourced from PubChem (CID 24960475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).