3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-yn-1-ol

C24H17ClFN3O2 — CID 67504239

About 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-yn-1-ol

3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-yn-1-ol (PubChem CID 67504239) has the molecular formula C24H17ClFN3O2 and a molecular weight of 433.87 g/mol. Its IUPAC name is 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-yn-1-ol.

Molecular Properties

• Compound Name: 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-yn-1-ol
• PubChem CID: 67504239
• Molecular Formula: C24H17ClFN3O2
• Molecular Weight: 433.87 g/mol
• Exact Mass: 433.10
• IUPAC Name: 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-yn-1-ol
• SMILES: OCC#Cc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
• InChI: InChI=1S/C24H17ClFN3O2/c25-21-13-19(7-9-23(21)31-14-17-3-1-5-18(26)11-17)29-24-20-12-16(4-2-10-30)6-8-22(20)27-15-28-24/h1,3,5-9,11-13,15,30H,10,14H2,(H,27,28,29)
• InChIKey: RYLNGENTLLNTBW-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 67.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.87
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-yn-1-ol?

The IUPAC name of 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-yn-1-ol (CID 67504239) is 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-yn-1-ol.

What is the SMILES notation for 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-yn-1-ol?

The canonical SMILES for 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-yn-1-ol is OCC#Cc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1.

What is the InChIKey of 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-yn-1-ol?

The InChIKey is RYLNGENTLLNTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN3O2/c25-21-13-19(7-9-23(21)31-14-17-3-1-5-18(26)11-17)29-24-20-12-16(4-2-10-30)6-8-22(20)27-15-28-24/h1,3,5-9,11-13,15,30H,10,14H2,(H,27,28,29).

What are the key properties of 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-yn-1-ol?

3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-yn-1-ol has a molecular weight of 433.87 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-yn-1-ol is sourced from PubChem (CID 67504239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).