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

C24H20ClFN4O2 — CID 130348270

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

1-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]prop-2-en-1-ol (PubChem CID 130348270) has the molecular formula C24H20ClFN4O2 and a molecular weight of 450.90 g/mol. Its IUPAC name is 1-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]prop-2-en-1-ol.

Molecular Properties

• Compound Name: 1-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]prop-2-en-1-ol
• PubChem CID: 130348270
• Molecular Formula: C24H20ClFN4O2
• Molecular Weight: 450.90 g/mol
• Exact Mass: 450.13
• IUPAC Name: 1-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]prop-2-en-1-ol
• SMILES: C=CC(O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
• InChI: InChI=1S/C24H20ClFN4O2/c1-2-23(31)29-17-6-8-21-19(11-17)24(28-14-27-21)30-18-7-9-22(20(25)12-18)32-13-15-4-3-5-16(26)10-15/h2-12,14,23,29,31H,1,13H2,(H,27,28,30)
• InChIKey: QPSBUDLXUWGERN-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 79.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.90
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]prop-2-en-1-ol (CID 130348270) is 1-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]prop-2-en-1-ol.

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

The canonical SMILES for 1-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]prop-2-en-1-ol is C=CC(O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1.

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

The InChIKey is QPSBUDLXUWGERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O2/c1-2-23(31)29-17-6-8-21-19(11-17)24(28-14-27-21)30-18-7-9-22(20(25)12-18)32-13-15-4-3-5-16(26)10-15/h2-12,14,23,29,31H,1,13H2,(H,27,28,30).

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

1-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]prop-2-en-1-ol has a molecular weight of 450.90 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]prop-2-en-1-ol is sourced from PubChem (CID 130348270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).