1-[4-[7-[7-(2-hydroxyhydrazinyl)-7-oxoheptoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea

C31H32F3N5O7 — CID 175608816

About 1-[4-[7-[7-(2-hydroxyhydrazinyl)-7-oxoheptoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[4-[7-[7-(2-hydroxyhydrazinyl)-7-oxoheptoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 175608816) has the molecular formula C31H32F3N5O7 and a molecular weight of 643.62 g/mol. Its IUPAC name is 1-[4-[7-[7-(2-hydroxyhydrazinyl)-7-oxoheptoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[7-[7-(2-hydroxyhydrazinyl)-7-oxoheptoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
• PubChem CID: 175608816
• Molecular Formula: C31H32F3N5O7
• Molecular Weight: 643.62 g/mol
• Exact Mass: 643.23
• IUPAC Name: 1-[4-[7-[7-(2-hydroxyhydrazinyl)-7-oxoheptoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
• SMILES: COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)cc3)ccnc2cc1OCCCCCCC(=O)NNO
• InChI: InChI=1S/C31H32F3N5O7/c1-43-27-18-24-25(19-28(27)44-17-5-3-2-4-6-29(40)38-39-42)35-16-15-26(24)45-22-11-7-20(8-12-22)36-30(41)37-21-9-13-23(14-10-21)46-31(32,33)34/h7-16,18-19,39,42H,2-6,17H2,1H3,(H,38,40)(H2,36,37,41)
• InChIKey: NBZDOPYSMLHPGV-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 152.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.62
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[7-(2-hydroxyhydrazinyl)-7-oxoheptoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The IUPAC name of 1-[4-[7-[7-(2-hydroxyhydrazinyl)-7-oxoheptoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 175608816) is 1-[4-[7-[7-(2-hydroxyhydrazinyl)-7-oxoheptoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

What is the SMILES notation for 1-[4-[7-[7-(2-hydroxyhydrazinyl)-7-oxoheptoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The canonical SMILES for 1-[4-[7-[7-(2-hydroxyhydrazinyl)-7-oxoheptoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea is COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)cc3)ccnc2cc1OCCCCCCC(=O)NNO.

What is the InChIKey of 1-[4-[7-[7-(2-hydroxyhydrazinyl)-7-oxoheptoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The InChIKey is NBZDOPYSMLHPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O7/c1-43-27-18-24-25(19-28(27)44-17-5-3-2-4-6-29(40)38-39-42)35-16-15-26(24)45-22-11-7-20(8-12-22)36-30(41)37-21-9-13-23(14-10-21)46-31(32,33)34/h7-16,18-19,39,42H,2-6,17H2,1H3,(H,38,40)(H2,36,37,41).

What are the key properties of 1-[4-[7-[7-(2-hydroxyhydrazinyl)-7-oxoheptoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea?

1-[4-[7-[7-(2-hydroxyhydrazinyl)-7-oxoheptoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 643.62 g/mol, XLogP of 6.92, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-[7-(2-hydroxyhydrazinyl)-7-oxoheptoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 175608816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).