10-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-1-hydroxydecan-2-one

C36H37ClFN3O5 — CID 58172576

About 10-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-1-hydroxydecan-2-one

10-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-1-hydroxydecan-2-one (PubChem CID 58172576) has the molecular formula C36H37ClFN3O5 and a molecular weight of 646.16 g/mol. Its IUPAC name is 10-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-1-hydroxydecan-2-one.

Molecular Properties

• Compound Name: 10-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-1-hydroxydecan-2-one
• PubChem CID: 58172576
• Molecular Formula: C36H37ClFN3O5
• Molecular Weight: 646.16 g/mol
• Exact Mass: 645.24
• IUPAC Name: 10-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-1-hydroxydecan-2-one
• SMILES: COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1-c1ccc(CCCCCCCCC(=O)CO)o1
• InChI: InChI=1S/C36H37ClFN3O5/c1-44-35-20-32-29(19-30(35)33-16-14-28(46-33)12-7-5-3-2-4-6-11-27(43)21-42)36(40-23-39-32)41-26-13-15-34(31(37)18-26)45-22-24-9-8-10-25(38)17-24/h8-10,13-20,23,42H,2-7,11-12,21-22H2,1H3,(H,39,40,41)
• InChIKey: WTLGXYPZLHLIED-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 106.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.16
LogP ≤ 5	8.85
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 10-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-1-hydroxydecan-2-one?

The IUPAC name of 10-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-1-hydroxydecan-2-one (CID 58172576) is 10-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-1-hydroxydecan-2-one.

What is the SMILES notation for 10-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-1-hydroxydecan-2-one?

The canonical SMILES for 10-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-1-hydroxydecan-2-one is COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1-c1ccc(CCCCCCCCC(=O)CO)o1.

What is the InChIKey of 10-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-1-hydroxydecan-2-one?

The InChIKey is WTLGXYPZLHLIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClFN3O5/c1-44-35-20-32-29(19-30(35)33-16-14-28(46-33)12-7-5-3-2-4-6-11-27(43)21-42)36(40-23-39-32)41-26-13-15-34(31(37)18-26)45-22-24-9-8-10-25(38)17-24/h8-10,13-20,23,42H,2-7,11-12,21-22H2,1H3,(H,39,40,41).

What are the key properties of 10-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-1-hydroxydecan-2-one?

10-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-1-hydroxydecan-2-one has a molecular weight of 646.16 g/mol, XLogP of 8.85, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-1-hydroxydecan-2-one is sourced from PubChem (CID 58172576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).