5-[4-((3-Chloro-4-((3-fluorobenzyl)oxy)phenyl)amino)quinazolin-6-yl]-2-furaldehyde

C₂₆H₁₇ClFN₃O₃CAS 231278-84-5473.89 g/mol

Open in Covalent MOL file

Aldehyde Aryl halide Ether Secondary amine

Properties

Molecular formula: C₂₆H₁₇ClFN₃O₃
Molar mass: 473.89 g/mol
Exact mass: 473.0942 Da
logP: 6.82Crippen estimate
Polar surface area: 77.3 Å²
H-bond donors / acceptors: 1 / 6
Rotatable bonds: 7

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number

231278-84-5

SMILES

C1=CC(=CC(=C1)F)COC2=C(C=C(C=C2)NC3=NC=NC4=C3C=C(C=C4)C5=CC=C(O5)C=O)Cl

InChIKey

XQPZOUAAXRXPAM-UHFFFAOYSA-N

InChI

InChI=1S/C26H17ClFN3O3/c27-22-12-19(5-8-25(22)33-14-16-2-1-3-18(28)10-16)31-26-21-11-17(4-7-23(21)29-15-30-26)24-9-6-20(13-32)34-24/h1-13,15H,14H2,(H,29,30,31)

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 9.98 (s, 1H), 9.51 (s, 1H), 8.15 (d, J = 1.6 Hz, 1H), 7.88 (m, J = 7.7, 1.6 Hz, 1H), 7.81 (m, J = 7.7 Hz, 1H), 7.29 (td, J = 7.7 Hz, J(H,F) = 5.5 Hz, 1H), 7.14 (d, J = 3.3 Hz, 1H), 7.09 (dt, J = 7.7, 1.6 Hz, 1H), 7.03 (m, J = 1.6 Hz, J(H,F) = 8.8 Hz, 1H), 7.03 (m, J = 7.7, 1.6 Hz, J(H,F) = 8.8 Hz, 1H), 7.00 (d, J = 1.6 Hz, 1H), 6.97 (d, J = 3.3 Hz, 1H), 6.88 (m, J = 7.7, 1.6 Hz, 1H), 6.81 (m, J = 7.7 Hz, 1H), 5.09 (s, 2H), 3.60 (br s, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 192.1, 170.9, 169.6, 163.6 (d, J(C,F) = 245.0 Hz), 158.7, 156.3, 152.5, 151.5, 141.7 (d, J(C,F) = 8.0 Hz), 139.1, 136.3, 129.4 (d, J(C,F) = 8.0 Hz), 127.4, 127.3, 123.1, 122.4 (d, J(C,F) = 3.2 Hz), 121.5, 121.2, 118.9, 116.7, 115.8, 113.2 (d, J(C,F) = 21.0 Hz), 112.6 (d, J(C,F) = 21.0 Hz), 111.4, 109.1, 74.8.

[M + H]+

[M + H]+ Calcd for C26H18ClFN3O3 474.1015

[M + Na]+

[M + Na]+ Calcd for C26H17ClFN3NaO3 496.0835

[M − H]−

[M − H]− Calcd for C26H16ClFN3O3 472.0870

Elemental analysis

Anal. Calcd for C26H17ClFN3O3: C, 65.90; H, 3.62; N, 8.87.