1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-[[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C41H48N4O8 — CID 158294201

About 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-[[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-[[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 158294201) has the molecular formula C41H48N4O8 and a molecular weight of 724.85 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-[[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-[[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• PubChem CID: 158294201
• Molecular Formula: C41H48N4O8
• Molecular Weight: 724.85 g/mol
• Exact Mass: 724.35
• IUPAC Name: 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-[[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• SMILES: COCCOCCOCCOc1cc(Cc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)ccc4OC)c4ccccc34)n2)cc(OC)c1
• InChI: InChI=1S/C41H48N4O8/c1-41(2,3)29-11-13-37(49-6)35(26-29)44-40(46)43-34-12-14-36(33-10-8-7-9-32(33)34)53-39-15-16-42-38(45-39)25-28-23-30(48-5)27-31(24-28)52-22-21-51-20-19-50-18-17-47-4/h7-16,23-24,26-27H,17-22,25H2,1-6H3,(H2,43,44,46)
• InChIKey: GLSCKQGDGRPVQQ-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 131.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.85
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-[[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-[[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 158294201) is 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-[[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

What is the SMILES notation for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-[[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The canonical SMILES for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-[[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is COCCOCCOCCOc1cc(Cc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)ccc4OC)c4ccccc34)n2)cc(OC)c1.

What is the InChIKey of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-[[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The InChIKey is GLSCKQGDGRPVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N4O8/c1-41(2,3)29-11-13-37(49-6)35(26-29)44-40(46)43-34-12-14-36(33-10-8-7-9-32(33)34)53-39-15-16-42-38(45-39)25-28-23-30(48-5)27-31(24-28)52-22-21-51-20-19-50-18-17-47-4/h7-16,23-24,26-27H,17-22,25H2,1-6H3,(H2,43,44,46).

What are the key properties of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-[[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-[[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 724.85 g/mol, XLogP of 8.03, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-[[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 158294201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).