1-[4-[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylideneamino]oxyethyl]piperazin-1-yl]prop-2-en-1-one

C31H30ClFN6O3 — CID 91284027

About 1-[4-[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylideneamino]oxyethyl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylideneamino]oxyethyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 91284027) has the molecular formula C31H30ClFN6O3 and a molecular weight of 589.07 g/mol. Its IUPAC name is 1-[4-[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylideneamino]oxyethyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylideneamino]oxyethyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 91284027
• Molecular Formula: C31H30ClFN6O3
• Molecular Weight: 589.07 g/mol
• Exact Mass: 588.21
• IUPAC Name: 1-[4-[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylideneamino]oxyethyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(CCON=Cc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)CC1
• InChI: InChI=1S/C31H30ClFN6O3/c1-2-30(40)39-12-10-38(11-13-39)14-15-42-36-19-22-6-8-28-26(17-22)31(35-21-34-28)37-25-7-9-29(27(32)18-25)41-20-23-4-3-5-24(33)16-23/h2-9,16-19,21H,1,10-15,20H2,(H,34,35,37)
• InChIKey: PTXACFJCDZAZRW-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 92.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.07
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylideneamino]oxyethyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylideneamino]oxyethyl]piperazin-1-yl]prop-2-en-1-one (CID 91284027) is 1-[4-[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylideneamino]oxyethyl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylideneamino]oxyethyl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylideneamino]oxyethyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(CCON=Cc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)CC1.

What is the InChIKey of 1-[4-[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylideneamino]oxyethyl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is PTXACFJCDZAZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN6O3/c1-2-30(40)39-12-10-38(11-13-39)14-15-42-36-19-22-6-8-28-26(17-22)31(35-21-34-28)37-25-7-9-29(27(32)18-25)41-20-23-4-3-5-24(33)16-23/h2-9,16-19,21H,1,10-15,20H2,(H,34,35,37).

What are the key properties of 1-[4-[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylideneamino]oxyethyl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylideneamino]oxyethyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 589.07 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylideneamino]oxyethyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 91284027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).