7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide

C29H30ClFN4O5 — CID 24945689

About 7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide

7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide (PubChem CID 24945689) has the molecular formula C29H30ClFN4O5 and a molecular weight of 569.03 g/mol. Its IUPAC name is 7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide.

Molecular Properties

• Compound Name: 7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide
• PubChem CID: 24945689
• Molecular Formula: C29H30ClFN4O5
• Molecular Weight: 569.03 g/mol
• Exact Mass: 568.19
• IUPAC Name: 7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide
• SMILES: COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OCCCCCCC(=O)NO
• InChI: InChI=1S/C29H30ClFN4O5/c1-38-26-16-24-22(15-27(26)39-12-5-3-2-4-9-28(36)35-37)29(33-18-32-24)34-21-10-11-25(23(30)14-21)40-17-19-7-6-8-20(31)13-19/h6-8,10-11,13-16,18,37H,2-5,9,12,17H2,1H3,(H,35,36)(H,32,33,34)
• InChIKey: OYAHQWRTIPQZIR-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 114.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.03
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide?

The IUPAC name of 7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide (CID 24945689) is 7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide.

What is the SMILES notation for 7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide?

The canonical SMILES for 7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide is COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OCCCCCCC(=O)NO.

What is the InChIKey of 7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide?

The InChIKey is OYAHQWRTIPQZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN4O5/c1-38-26-16-24-22(15-27(26)39-12-5-3-2-4-9-28(36)35-37)29(33-18-32-24)34-21-10-11-25(23(30)14-21)40-17-19-7-6-8-20(31)13-19/h6-8,10-11,13-16,18,37H,2-5,9,12,17H2,1H3,(H,35,36)(H,32,33,34).

What are the key properties of 7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide?

7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide has a molecular weight of 569.03 g/mol, XLogP of 6.59, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide is sourced from PubChem (CID 24945689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).