8-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-1-hydroxyoctan-2-one

C34H33ClFN3O5 — CID 58172600

About 8-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-1-hydroxyoctan-2-one

8-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-1-hydroxyoctan-2-one (PubChem CID 58172600) has the molecular formula C34H33ClFN3O5 and a molecular weight of 618.11 g/mol. Its IUPAC name is 8-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-1-hydroxyoctan-2-one.

Molecular Properties

• Compound Name: 8-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-1-hydroxyoctan-2-one
• PubChem CID: 58172600
• Molecular Formula: C34H33ClFN3O5
• Molecular Weight: 618.11 g/mol
• Exact Mass: 617.21
• IUPAC Name: 8-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-1-hydroxyoctan-2-one
• SMILES: COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1-c1ccc(CCCCCCC(=O)CO)o1
• InChI: InChI=1S/C34H33ClFN3O5/c1-42-33-18-30-27(17-28(33)31-14-12-26(44-31)10-5-3-2-4-9-25(41)19-40)34(38-21-37-30)39-24-11-13-32(29(35)16-24)43-20-22-7-6-8-23(36)15-22/h6-8,11-18,21,40H,2-5,9-10,19-20H2,1H3,(H,37,38,39)
• InChIKey: CESRPNRPDNARER-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 106.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.11
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-1-hydroxyoctan-2-one?

The IUPAC name of 8-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-1-hydroxyoctan-2-one (CID 58172600) is 8-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-1-hydroxyoctan-2-one.

What is the SMILES notation for 8-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-1-hydroxyoctan-2-one?

The canonical SMILES for 8-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-1-hydroxyoctan-2-one is COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1-c1ccc(CCCCCCC(=O)CO)o1.

What is the InChIKey of 8-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-1-hydroxyoctan-2-one?

The InChIKey is CESRPNRPDNARER-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClFN3O5/c1-42-33-18-30-27(17-28(33)31-14-12-26(44-31)10-5-3-2-4-9-25(41)19-40)34(38-21-37-30)39-24-11-13-32(29(35)16-24)43-20-22-7-6-8-23(36)15-22/h6-8,11-18,21,40H,2-5,9-10,19-20H2,1H3,(H,37,38,39).

What are the key properties of 8-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-1-hydroxyoctan-2-one?

8-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-1-hydroxyoctan-2-one has a molecular weight of 618.11 g/mol, XLogP of 8.07, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-1-hydroxyoctan-2-one is sourced from PubChem (CID 58172600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).