1-[3-[4-[4-(1,3-benzoxazol-5-yloxy)-3-chloroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one

C28H22ClN5O5 — CID 163899230

About 1-[3-[4-[4-(1,3-benzoxazol-5-yloxy)-3-chloroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one

1-[3-[4-[4-(1,3-benzoxazol-5-yloxy)-3-chloroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one (PubChem CID 163899230) has the molecular formula C28H22ClN5O5 and a molecular weight of 543.97 g/mol. Its IUPAC name is 1-[3-[4-[4-(1,3-benzoxazol-5-yloxy)-3-chloroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-[4-(1,3-benzoxazol-5-yloxy)-3-chloroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
• PubChem CID: 163899230
• Molecular Formula: C28H22ClN5O5
• Molecular Weight: 543.97 g/mol
• Exact Mass: 543.13
• IUPAC Name: 1-[3-[4-[4-(1,3-benzoxazol-5-yloxy)-3-chloroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(Oc2cc3c(Nc4ccc(Oc5ccc6ocnc6c5)c(Cl)c4)ncnc3cc2OC)C1
• InChI: InChI=1S/C28H22ClN5O5/c1-3-27(35)34-12-18(13-34)39-26-10-19-21(11-25(26)36-2)30-14-31-28(19)33-16-4-6-23(20(29)8-16)38-17-5-7-24-22(9-17)32-15-37-24/h3-11,14-15,18H,1,12-13H2,2H3,(H,30,31,33)
• InChIKey: QIIVFIYRULKACZ-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 111.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.97
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[4-(1,3-benzoxazol-5-yloxy)-3-chloroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-[4-(1,3-benzoxazol-5-yloxy)-3-chloroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one (CID 163899230) is 1-[3-[4-[4-(1,3-benzoxazol-5-yloxy)-3-chloroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-[4-(1,3-benzoxazol-5-yloxy)-3-chloroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-[4-(1,3-benzoxazol-5-yloxy)-3-chloroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(Oc2cc3c(Nc4ccc(Oc5ccc6ocnc6c5)c(Cl)c4)ncnc3cc2OC)C1.

What is the InChIKey of 1-[3-[4-[4-(1,3-benzoxazol-5-yloxy)-3-chloroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?

The InChIKey is QIIVFIYRULKACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN5O5/c1-3-27(35)34-12-18(13-34)39-26-10-19-21(11-25(26)36-2)30-14-31-28(19)33-16-4-6-23(20(29)8-16)38-17-5-7-24-22(9-17)32-15-37-24/h3-11,14-15,18H,1,12-13H2,2H3,(H,30,31,33).

What are the key properties of 1-[3-[4-[4-(1,3-benzoxazol-5-yloxy)-3-chloroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?

1-[3-[4-[4-(1,3-benzoxazol-5-yloxy)-3-chloroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one has a molecular weight of 543.97 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[4-(1,3-benzoxazol-5-yloxy)-3-chloroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163899230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).