3,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-N-methylaniline;4-(2-hydroxy-2-methylpropoxy)pyridine-3-carbaldehyde

C30H34F2N4O6 — CID 168943023

About 3,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-N-methylaniline;4-(2-hydroxy-2-methylpropoxy)pyridine-3-carbaldehyde

3,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-N-methylaniline;4-(2-hydroxy-2-methylpropoxy)pyridine-3-carbaldehyde (PubChem CID 168943023) has the molecular formula C30H34F2N4O6 and a molecular weight of 584.62 g/mol. Its IUPAC name is 3,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-N-methylaniline;4-(2-hydroxy-2-methylpropoxy)pyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 3,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-N-methylaniline;4-(2-hydroxy-2-methylpropoxy)pyridine-3-carbaldehyde
• PubChem CID: 168943023
• Molecular Formula: C30H34F2N4O6
• Molecular Weight: 584.62 g/mol
• Exact Mass: 584.24
• IUPAC Name: 3,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-N-methylaniline;4-(2-hydroxy-2-methylpropoxy)pyridine-3-carbaldehyde
• SMILES: CC(C)(O)COc1ccncc1C=O.CNCCOc1cc2nccc(Oc3c(F)cc(NC)cc3F)c2cc1OC
• InChI: InChI=1S/C20H21F2N3O3.C10H13NO3/c1-23-6-7-27-19-11-16-13(10-18(19)26-3)17(4-5-25-16)28-20-14(21)8-12(24-2)9-15(20)22;1-10(2,13)7-14-9-3-4-11-5-8(9)6-12/h4-5,8-11,23-24H,6-7H2,1-3H3;3-6,13H,7H2,1-2H3
• InChIKey: PDSDXUWLPNJIDD-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 124.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.62
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-N-methylaniline;4-(2-hydroxy-2-methylpropoxy)pyridine-3-carbaldehyde?

The IUPAC name of 3,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-N-methylaniline;4-(2-hydroxy-2-methylpropoxy)pyridine-3-carbaldehyde (CID 168943023) is 3,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-N-methylaniline;4-(2-hydroxy-2-methylpropoxy)pyridine-3-carbaldehyde.

What is the SMILES notation for 3,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-N-methylaniline;4-(2-hydroxy-2-methylpropoxy)pyridine-3-carbaldehyde?

The canonical SMILES for 3,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-N-methylaniline;4-(2-hydroxy-2-methylpropoxy)pyridine-3-carbaldehyde is CC(C)(O)COc1ccncc1C=O.CNCCOc1cc2nccc(Oc3c(F)cc(NC)cc3F)c2cc1OC.

What is the InChIKey of 3,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-N-methylaniline;4-(2-hydroxy-2-methylpropoxy)pyridine-3-carbaldehyde?

The InChIKey is PDSDXUWLPNJIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O3.C10H13NO3/c1-23-6-7-27-19-11-16-13(10-18(19)26-3)17(4-5-25-16)28-20-14(21)8-12(24-2)9-15(20)22;1-10(2,13)7-14-9-3-4-11-5-8(9)6-12/h4-5,8-11,23-24H,6-7H2,1-3H3;3-6,13H,7H2,1-2H3.

What are the key properties of 3,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-N-methylaniline;4-(2-hydroxy-2-methylpropoxy)pyridine-3-carbaldehyde?

3,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-N-methylaniline;4-(2-hydroxy-2-methylpropoxy)pyridine-3-carbaldehyde has a molecular weight of 584.62 g/mol, XLogP of 5.00, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-N-methylaniline;4-(2-hydroxy-2-methylpropoxy)pyridine-3-carbaldehyde is sourced from PubChem (CID 168943023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).