1-[3-dimethylphosphoryl-5-(6-ethyl-2,5,7-trimethyloctan-2-yl)phenyl]-3-[4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea

C51H69N4O8P — CID 123406644

About 1-[3-dimethylphosphoryl-5-(6-ethyl-2,5,7-trimethyloctan-2-yl)phenyl]-3-[4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea

1-[3-dimethylphosphoryl-5-(6-ethyl-2,5,7-trimethyloctan-2-yl)phenyl]-3-[4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea (PubChem CID 123406644) has the molecular formula C51H69N4O8P and a molecular weight of 897.11 g/mol. Its IUPAC name is 1-[3-dimethylphosphoryl-5-(6-ethyl-2,5,7-trimethyloctan-2-yl)phenyl]-3-[4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-dimethylphosphoryl-5-(6-ethyl-2,5,7-trimethyloctan-2-yl)phenyl]-3-[4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea
• PubChem CID: 123406644
• Molecular Formula: C51H69N4O8P
• Molecular Weight: 897.11 g/mol
• Exact Mass: 896.49
• IUPAC Name: 1-[3-dimethylphosphoryl-5-(6-ethyl-2,5,7-trimethyloctan-2-yl)phenyl]-3-[4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea
• SMILES: CCC(C(C)C)C(C)CCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(OC)cc(OCCOCCOCCOC)c4)c3)c3ccccc23)cc(P(C)(C)=O)c1
• InChI: InChI=1S/C51H69N4O8P/c1-11-44(35(2)3)36(4)18-20-51(5,6)37-28-38(32-43(29-37)64(9,10)57)54-50(56)55-47-16-17-48(46-15-13-12-14-45(46)47)63-40-19-21-52-49(34-40)53-39-30-41(59-8)33-42(31-39)62-27-26-61-25-24-60-23-22-58-7/h12-17,19,21,28-36,44H,11,18,20,22-27H2,1-10H3,(H,52,53)(H2,54,55,56)
• InChIKey: WSVVUDUUBBVMIQ-UHFFFAOYSA-N
• XLogP: 12.11
• TPSA: 138.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.11
LogP ≤ 5	12.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-dimethylphosphoryl-5-(6-ethyl-2,5,7-trimethyloctan-2-yl)phenyl]-3-[4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The IUPAC name of 1-[3-dimethylphosphoryl-5-(6-ethyl-2,5,7-trimethyloctan-2-yl)phenyl]-3-[4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea (CID 123406644) is 1-[3-dimethylphosphoryl-5-(6-ethyl-2,5,7-trimethyloctan-2-yl)phenyl]-3-[4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-dimethylphosphoryl-5-(6-ethyl-2,5,7-trimethyloctan-2-yl)phenyl]-3-[4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The canonical SMILES for 1-[3-dimethylphosphoryl-5-(6-ethyl-2,5,7-trimethyloctan-2-yl)phenyl]-3-[4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea is CCC(C(C)C)C(C)CCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(OC)cc(OCCOCCOCCOC)c4)c3)c3ccccc23)cc(P(C)(C)=O)c1.

What is the InChIKey of 1-[3-dimethylphosphoryl-5-(6-ethyl-2,5,7-trimethyloctan-2-yl)phenyl]-3-[4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The InChIKey is WSVVUDUUBBVMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H69N4O8P/c1-11-44(35(2)3)36(4)18-20-51(5,6)37-28-38(32-43(29-37)64(9,10)57)54-50(56)55-47-16-17-48(46-15-13-12-14-45(46)47)63-40-19-21-52-49(34-40)53-39-30-41(59-8)33-42(31-39)62-27-26-61-25-24-60-23-22-58-7/h12-17,19,21,28-36,44H,11,18,20,22-27H2,1-10H3,(H,52,53)(H2,54,55,56).

What are the key properties of 1-[3-dimethylphosphoryl-5-(6-ethyl-2,5,7-trimethyloctan-2-yl)phenyl]-3-[4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

1-[3-dimethylphosphoryl-5-(6-ethyl-2,5,7-trimethyloctan-2-yl)phenyl]-3-[4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea has a molecular weight of 897.11 g/mol, XLogP of 12.11, 25 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-dimethylphosphoryl-5-(6-ethyl-2,5,7-trimethyloctan-2-yl)phenyl]-3-[4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea is sourced from PubChem (CID 123406644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).