1-[4-[4-[4-(3-chloro-5-fluorophenoxy)-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C32H32ClFN4O5 — CID 168968356

About 1-[4-[4-[4-(3-chloro-5-fluorophenoxy)-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[4-[4-[4-(3-chloro-5-fluorophenoxy)-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 168968356) has the molecular formula C32H32ClFN4O5 and a molecular weight of 607.08 g/mol. Its IUPAC name is 1-[4-[4-[4-(3-chloro-5-fluorophenoxy)-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[4-(3-chloro-5-fluorophenoxy)-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 168968356
• Molecular Formula: C32H32ClFN4O5
• Molecular Weight: 607.08 g/mol
• Exact Mass: 606.20
• IUPAC Name: 1-[4-[4-[4-(3-chloro-5-fluorophenoxy)-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Oc5cc(F)cc(Cl)c5)cc4C(C)(C)O)ncnc3cc2OC)CC1
• InChI: InChI=1S/C32H32ClFN4O5/c1-5-30(39)38-10-8-21(9-11-38)43-29-16-24-27(17-28(29)41-4)35-18-36-31(24)37-26-7-6-22(15-25(26)32(2,3)40)42-23-13-19(33)12-20(34)14-23/h5-7,12-18,21,40H,1,8-11H2,2-4H3,(H,35,36,37)
• InChIKey: LBEXBGTUJBEICY-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 106.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.08
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(3-chloro-5-fluorophenoxy)-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[4-(3-chloro-5-fluorophenoxy)-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 168968356) is 1-[4-[4-[4-(3-chloro-5-fluorophenoxy)-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-[4-(3-chloro-5-fluorophenoxy)-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-[4-(3-chloro-5-fluorophenoxy)-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Oc5cc(F)cc(Cl)c5)cc4C(C)(C)O)ncnc3cc2OC)CC1.

What is the InChIKey of 1-[4-[4-[4-(3-chloro-5-fluorophenoxy)-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The InChIKey is LBEXBGTUJBEICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClFN4O5/c1-5-30(39)38-10-8-21(9-11-38)43-29-16-24-27(17-28(29)41-4)35-18-36-31(24)37-26-7-6-22(15-25(26)32(2,3)40)42-23-13-19(33)12-20(34)14-23/h5-7,12-18,21,40H,1,8-11H2,2-4H3,(H,35,36,37).

What are the key properties of 1-[4-[4-[4-(3-chloro-5-fluorophenoxy)-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

1-[4-[4-[4-(3-chloro-5-fluorophenoxy)-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 607.08 g/mol, XLogP of 6.75, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-(3-chloro-5-fluorophenoxy)-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 168968356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).