2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyacetamide;2,3-dihydroxybutanedioic acid

C21H20ClFN4O10 — CID 25224747

About 2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyacetamide;2,3-dihydroxybutanedioic acid

2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyacetamide;2,3-dihydroxybutanedioic acid (PubChem CID 25224747) has the molecular formula C21H20ClFN4O10 and a molecular weight of 542.86 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyacetamide;2,3-dihydroxybutanedioic acid.

Molecular Properties

• Compound Name: 2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyacetamide;2,3-dihydroxybutanedioic acid
• PubChem CID: 25224747
• Molecular Formula: C21H20ClFN4O10
• Molecular Weight: 542.86 g/mol
• Exact Mass: 542.09
• IUPAC Name: 2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyacetamide;2,3-dihydroxybutanedioic acid
• SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(=O)NO.O=C(O)C(O)C(O)C(=O)O
• InChI: InChI=1S/C17H14ClFN4O4.C4H6O6/c1-26-14-6-13-10(5-15(14)27-7-16(24)23-25)17(21-8-20-13)22-9-2-3-12(19)11(18)4-9;5-1(3(7)8)2(6)4(9)10/h2-6,8,25H,7H2,1H3,(H,23,24)(H,20,21,22);1-2,5-6H,(H,7,8)(H,9,10)
• InChIKey: CFRROQLEJQOLFL-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 220.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	542.86
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyacetamide;2,3-dihydroxybutanedioic acid?

The IUPAC name of 2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyacetamide;2,3-dihydroxybutanedioic acid (CID 25224747) is 2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyacetamide;2,3-dihydroxybutanedioic acid.

What is the SMILES notation for 2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyacetamide;2,3-dihydroxybutanedioic acid?

The canonical SMILES for 2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyacetamide;2,3-dihydroxybutanedioic acid is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(=O)NO.O=C(O)C(O)C(O)C(=O)O.

What is the InChIKey of 2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyacetamide;2,3-dihydroxybutanedioic acid?

The InChIKey is CFRROQLEJQOLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O4.C4H6O6/c1-26-14-6-13-10(5-15(14)27-7-16(24)23-25)17(21-8-20-13)22-9-2-3-12(19)11(18)4-9;5-1(3(7)8)2(6)4(9)10/h2-6,8,25H,7H2,1H3,(H,23,24)(H,20,21,22);1-2,5-6H,(H,7,8)(H,9,10).

What are the key properties of 2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyacetamide;2,3-dihydroxybutanedioic acid?

2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyacetamide;2,3-dihydroxybutanedioic acid has a molecular weight of 542.86 g/mol, XLogP of 0.94, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyacetamide;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 25224747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).