6-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-N-hydroxyhexanamide

C32H30ClFN4O5 — CID 58172603

About 6-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-N-hydroxyhexanamide

6-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-N-hydroxyhexanamide (PubChem CID 58172603) has the molecular formula C32H30ClFN4O5 and a molecular weight of 605.07 g/mol. Its IUPAC name is 6-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-N-hydroxyhexanamide.

Molecular Properties

• Compound Name: 6-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-N-hydroxyhexanamide
• PubChem CID: 58172603
• Molecular Formula: C32H30ClFN4O5
• Molecular Weight: 605.07 g/mol
• Exact Mass: 604.19
• IUPAC Name: 6-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-N-hydroxyhexanamide
• SMILES: COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1-c1ccc(CCCCCC(=O)NO)o1
• InChI: InChI=1S/C32H30ClFN4O5/c1-41-30-17-27-24(16-25(30)28-13-11-23(43-28)8-3-2-4-9-31(39)38-40)32(36-19-35-27)37-22-10-12-29(26(33)15-22)42-18-20-6-5-7-21(34)14-20/h5-7,10-17,19,40H,2-4,8-9,18H2,1H3,(H,38,39)(H,35,36,37)
• InChIKey: FIPFWIWQYBFMOF-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 118.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.07
LogP ≤ 5	7.62
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 6-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-N-hydroxyhexanamide?

The IUPAC name of 6-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-N-hydroxyhexanamide (CID 58172603) is 6-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-N-hydroxyhexanamide.

What is the SMILES notation for 6-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-N-hydroxyhexanamide?

The canonical SMILES for 6-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-N-hydroxyhexanamide is COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1-c1ccc(CCCCCC(=O)NO)o1.

What is the InChIKey of 6-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-N-hydroxyhexanamide?

The InChIKey is FIPFWIWQYBFMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClFN4O5/c1-41-30-17-27-24(16-25(30)28-13-11-23(43-28)8-3-2-4-9-31(39)38-40)32(36-19-35-27)37-22-10-12-29(26(33)15-22)42-18-20-6-5-7-21(34)14-20/h5-7,10-17,19,40H,2-4,8-9,18H2,1H3,(H,38,39)(H,35,36,37).

What are the key properties of 6-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-N-hydroxyhexanamide?

6-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-N-hydroxyhexanamide has a molecular weight of 605.07 g/mol, XLogP of 7.62, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-N-hydroxyhexanamide is sourced from PubChem (CID 58172603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).