2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide

C32H33FN4O6 — CID 136607498

About 2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide

2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 136607498) has the molecular formula C32H33FN4O6 and a molecular weight of 588.64 g/mol. Its IUPAC name is 2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
• PubChem CID: 136607498
• Molecular Formula: C32H33FN4O6
• Molecular Weight: 588.64 g/mol
• Exact Mass: 588.24
• IUPAC Name: 2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
• SMILES: COc1cc2c(Oc3ccc(CC(=O)N/N=C/c4ccc(O)cc4)cc3F)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C32H33FN4O6/c1-40-30-19-25-27(20-31(30)42-14-2-11-37-12-15-41-16-13-37)34-10-9-28(25)43-29-8-5-23(17-26(29)33)18-32(39)36-35-21-22-3-6-24(38)7-4-22/h3-10,17,19-21,38H,2,11-16,18H2,1H3,(H,36,39)/b35-21+
• InChIKey: MQOZCTADCBDYAG-XICOUIIWSA-N
• XLogP: 4.67
• TPSA: 114.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.64
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide (CID 136607498) is 2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide is COc1cc2c(Oc3ccc(CC(=O)N/N=C/c4ccc(O)cc4)cc3F)ccnc2cc1OCCCN1CCOCC1.

What is the InChIKey of 2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide?

The InChIKey is MQOZCTADCBDYAG-XICOUIIWSA-N. The full InChI is InChI=1S/C32H33FN4O6/c1-40-30-19-25-27(20-31(30)42-14-2-11-37-12-15-41-16-13-37)34-10-9-28(25)43-29-8-5-23(17-26(29)33)18-32(39)36-35-21-22-3-6-24(38)7-4-22/h3-10,17,19-21,38H,2,11-16,18H2,1H3,(H,36,39)/b35-21+.

What are the key properties of 2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide?

2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 588.64 g/mol, XLogP of 4.67, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136607498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).