1-(3-tert-butyl-5-dimethylphosphorylphenyl)-3-[4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea

C42H51N4O8P — CID 118168383

About 1-(3-tert-butyl-5-dimethylphosphorylphenyl)-3-[4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea

1-(3-tert-butyl-5-dimethylphosphorylphenyl)-3-[4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea (PubChem CID 118168383) has the molecular formula C42H51N4O8P and a molecular weight of 770.86 g/mol. Its IUPAC name is 1-(3-tert-butyl-5-dimethylphosphorylphenyl)-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-tert-butyl-5-dimethylphosphorylphenyl)-3-[4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea
• PubChem CID: 118168383
• Molecular Formula: C42H51N4O8P
• Molecular Weight: 770.86 g/mol
• Exact Mass: 770.34
• IUPAC Name: 1-(3-tert-butyl-5-dimethylphosphorylphenyl)-3-[4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea
• SMILES: COCCOCCOCCOc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(P(C)(C)=O)c4)c4ccccc34)ccn2)cc(OC)c1
• InChI: InChI=1S/C42H51N4O8P/c1-42(2,3)29-22-30(26-35(23-29)55(6,7)48)45-41(47)46-38-12-13-39(37-11-9-8-10-36(37)38)54-32-14-15-43-40(28-32)44-31-24-33(50-5)27-34(25-31)53-21-20-52-19-18-51-17-16-49-4/h8-15,22-28H,16-21H2,1-7H3,(H,43,44)(H2,45,46,47)
• InChIKey: UDYNZGINEPJGRE-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 138.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.86
LogP ≤ 5	9.03
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-tert-butyl-5-dimethylphosphorylphenyl)-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-tert-butyl-5-dimethylphosphorylphenyl)-3-[4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea (CID 118168383) is 1-(3-tert-butyl-5-dimethylphosphorylphenyl)-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-tert-butyl-5-dimethylphosphorylphenyl)-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-tert-butyl-5-dimethylphosphorylphenyl)-3-[4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea is COCCOCCOCCOc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(P(C)(C)=O)c4)c4ccccc34)ccn2)cc(OC)c1.

What is the InChIKey of 1-(3-tert-butyl-5-dimethylphosphorylphenyl)-3-[4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The InChIKey is UDYNZGINEPJGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51N4O8P/c1-42(2,3)29-22-30(26-35(23-29)55(6,7)48)45-41(47)46-38-12-13-39(37-11-9-8-10-36(37)38)54-32-14-15-43-40(28-32)44-31-24-33(50-5)27-34(25-31)53-21-20-52-19-18-51-17-16-49-4/h8-15,22-28H,16-21H2,1-7H3,(H,43,44)(H2,45,46,47).

What are the key properties of 1-(3-tert-butyl-5-dimethylphosphorylphenyl)-3-[4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

1-(3-tert-butyl-5-dimethylphosphorylphenyl)-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 770.86 g/mol, XLogP of 9.03, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-tert-butyl-5-dimethylphosphorylphenyl)-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 118168383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).