4-[3-[4-(3-chloro-4-ethylanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]morpholin-3-one

C28H33ClN4O5 — CID 142811068

About 4-[3-[4-(3-chloro-4-ethylanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]morpholin-3-one

4-[3-[4-(3-chloro-4-ethylanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]morpholin-3-one (PubChem CID 142811068) has the molecular formula C28H33ClN4O5 and a molecular weight of 541.05 g/mol. Its IUPAC name is 4-[3-[4-(3-chloro-4-ethylanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]morpholin-3-one.

Molecular Properties

• Compound Name: 4-[3-[4-(3-chloro-4-ethylanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]morpholin-3-one
• PubChem CID: 142811068
• Molecular Formula: C28H33ClN4O5
• Molecular Weight: 541.05 g/mol
• Exact Mass: 540.21
• IUPAC Name: 4-[3-[4-(3-chloro-4-ethylanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]morpholin-3-one
• SMILES: CCc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4=O)c(OC4CCOCC4)cc23)cc1Cl
• InChI: InChI=1S/C28H33ClN4O5/c1-2-19-4-5-20(14-23(19)29)32-28-22-15-26(38-21-6-11-35-12-7-21)25(16-24(22)30-18-31-28)37-10-3-8-33-9-13-36-17-27(33)34/h4-5,14-16,18,21H,2-3,6-13,17H2,1H3,(H,30,31,32)
• InChIKey: HIWZNKBQGHUKOT-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 95.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.05
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3-chloro-4-ethylanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]morpholin-3-one?

The IUPAC name of 4-[3-[4-(3-chloro-4-ethylanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]morpholin-3-one (CID 142811068) is 4-[3-[4-(3-chloro-4-ethylanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]morpholin-3-one.

What is the SMILES notation for 4-[3-[4-(3-chloro-4-ethylanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]morpholin-3-one?

The canonical SMILES for 4-[3-[4-(3-chloro-4-ethylanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]morpholin-3-one is CCc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4=O)c(OC4CCOCC4)cc23)cc1Cl.

What is the InChIKey of 4-[3-[4-(3-chloro-4-ethylanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]morpholin-3-one?

The InChIKey is HIWZNKBQGHUKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O5/c1-2-19-4-5-20(14-23(19)29)32-28-22-15-26(38-21-6-11-35-12-7-21)25(16-24(22)30-18-31-28)37-10-3-8-33-9-13-36-17-27(33)34/h4-5,14-16,18,21H,2-3,6-13,17H2,1H3,(H,30,31,32).

What are the key properties of 4-[3-[4-(3-chloro-4-ethylanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]morpholin-3-one?

4-[3-[4-(3-chloro-4-ethylanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]morpholin-3-one has a molecular weight of 541.05 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(3-chloro-4-ethylanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]morpholin-3-one is sourced from PubChem (CID 142811068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).