1-[3-[4-(3,4-dichloroanilino)-3-isocyano-7-methoxyquinolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one

C23H18Cl2N4O3 — CID 155636878

About 1-[3-[4-(3,4-dichloroanilino)-3-isocyano-7-methoxyquinolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one

1-[3-[4-(3,4-dichloroanilino)-3-isocyano-7-methoxyquinolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one (PubChem CID 155636878) has the molecular formula C23H18Cl2N4O3 and a molecular weight of 469.33 g/mol. Its IUPAC name is 1-[3-[4-(3,4-dichloroanilino)-3-isocyano-7-methoxyquinolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-(3,4-dichloroanilino)-3-isocyano-7-methoxyquinolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
• PubChem CID: 155636878
• Molecular Formula: C23H18Cl2N4O3
• Molecular Weight: 469.33 g/mol
• Exact Mass: 468.08
• IUPAC Name: 1-[3-[4-(3,4-dichloroanilino)-3-isocyano-7-methoxyquinolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]c1cnc2cc(OC)c(OC3CN(C(=O)C=C)C3)cc2c1Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C23H18Cl2N4O3/c1-4-22(30)29-11-14(12-29)32-21-8-15-18(9-20(21)31-3)27-10-19(26-2)23(15)28-13-5-6-16(24)17(25)7-13/h4-10,14H,1,11-12H2,3H3,(H,27,28)
• InChIKey: WFYZIUYZKWGWHX-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 68.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.33
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,4-dichloroanilino)-3-isocyano-7-methoxyquinolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-(3,4-dichloroanilino)-3-isocyano-7-methoxyquinolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one (CID 155636878) is 1-[3-[4-(3,4-dichloroanilino)-3-isocyano-7-methoxyquinolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-(3,4-dichloroanilino)-3-isocyano-7-methoxyquinolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-(3,4-dichloroanilino)-3-isocyano-7-methoxyquinolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one is [C-]#[N+]c1cnc2cc(OC)c(OC3CN(C(=O)C=C)C3)cc2c1Nc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 1-[3-[4-(3,4-dichloroanilino)-3-isocyano-7-methoxyquinolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?

The InChIKey is WFYZIUYZKWGWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N4O3/c1-4-22(30)29-11-14(12-29)32-21-8-15-18(9-20(21)31-3)27-10-19(26-2)23(15)28-13-5-6-16(24)17(25)7-13/h4-10,14H,1,11-12H2,3H3,(H,27,28).

What are the key properties of 1-[3-[4-(3,4-dichloroanilino)-3-isocyano-7-methoxyquinolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?

1-[3-[4-(3,4-dichloroanilino)-3-isocyano-7-methoxyquinolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one has a molecular weight of 469.33 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(3,4-dichloroanilino)-3-isocyano-7-methoxyquinolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155636878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).