1-[4-[(E)-2-[4-[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]phenyl]-3-[6-(2-ethylhexyl)-4-oxo-1H-pyrimidin-2-yl]urea

C99H156N4O9 — CID 102161943

About 1-[4-[(E)-2-[4-[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]phenyl]-3-[6-(2-ethylhexyl)-4-oxo-1H-pyrimidin-2-yl]urea

1-[4-[(E)-2-[4-[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]phenyl]-3-[6-(2-ethylhexyl)-4-oxo-1H-pyrimidin-2-yl]urea (PubChem CID 102161943) has the molecular formula C99H156N4O9 and a molecular weight of 1546.36 g/mol. Its IUPAC name is 1-[4-[(E)-2-[4-[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]phenyl]-3-[6-(2-ethylhexyl)-4-oxo-1H-pyrimidin-2-yl]urea.

Molecular Properties

• Compound Name: 1-[4-[(E)-2-[4-[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]phenyl]-3-[6-(2-ethylhexyl)-4-oxo-1H-pyrimidin-2-yl]urea
• PubChem CID: 102161943
• Molecular Formula: C99H156N4O9
• Molecular Weight: 1546.36 g/mol
• Exact Mass: 1545.19
• IUPAC Name: 1-[4-[(E)-2-[4-[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]phenyl]-3-[6-(2-ethylhexyl)-4-oxo-1H-pyrimidin-2-yl]urea
• SMILES: CCCCCCCCCCCCOc1cc(/C=C/c2cc(OC[C@@H](C)CC)c(/C=C/c3cc(OC[C@@H](C)CC)c(/C=C/c4ccc(NC(=O)Nc5nc(=O)cc(CC(CC)CCCC)[nH]5)cc4)cc3OC[C@@H](C)CC)cc2OC[C@@H](C)CC)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
• InChI: InChI=1S/C99H156N4O9/c1-14-23-27-30-33-36-39-42-45-48-62-106-94-66-83(67-95(107-63-49-46-43-40-37-34-31-28-24-15-2)97(94)108-64-50-47-44-41-38-35-32-29-25-16-3)53-57-85-69-93(112-76-80(13)21-8)87(71-91(85)110-74-78(11)19-6)59-58-86-70-90(109-73-77(10)18-5)84(68-92(86)111-75-79(12)20-7)56-52-82-54-60-88(61-55-82)101-99(105)103-98-100-89(72-96(104)102-98)65-81(22-9)51-26-17-4/h52-61,66-72,77-81H,14-51,62-65,73-76H2,1-13H3,(H3,100,101,102,103,104,105)/b56-52+,57-53+,59-58+/t77-,78-,79-,80-,81?/m0/s1
• InChIKey: PAQXSQQVVVJHQK-POCJSKRPSA-N
• XLogP: 29.28
• TPSA: 151.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 66
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1546.36
LogP ≤ 5	29.28
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': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-[4-[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]phenyl]-3-[6-(2-ethylhexyl)-4-oxo-1H-pyrimidin-2-yl]urea?

The IUPAC name of 1-[4-[(E)-2-[4-[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]phenyl]-3-[6-(2-ethylhexyl)-4-oxo-1H-pyrimidin-2-yl]urea (CID 102161943) is 1-[4-[(E)-2-[4-[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]phenyl]-3-[6-(2-ethylhexyl)-4-oxo-1H-pyrimidin-2-yl]urea.

What is the SMILES notation for 1-[4-[(E)-2-[4-[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]phenyl]-3-[6-(2-ethylhexyl)-4-oxo-1H-pyrimidin-2-yl]urea?

The canonical SMILES for 1-[4-[(E)-2-[4-[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]phenyl]-3-[6-(2-ethylhexyl)-4-oxo-1H-pyrimidin-2-yl]urea is CCCCCCCCCCCCOc1cc(/C=C/c2cc(OC[C@@H](C)CC)c(/C=C/c3cc(OC[C@@H](C)CC)c(/C=C/c4ccc(NC(=O)Nc5nc(=O)cc(CC(CC)CCCC)[nH]5)cc4)cc3OC[C@@H](C)CC)cc2OC[C@@H](C)CC)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.

What is the InChIKey of 1-[4-[(E)-2-[4-[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]phenyl]-3-[6-(2-ethylhexyl)-4-oxo-1H-pyrimidin-2-yl]urea?

The InChIKey is PAQXSQQVVVJHQK-POCJSKRPSA-N. The full InChI is InChI=1S/C99H156N4O9/c1-14-23-27-30-33-36-39-42-45-48-62-106-94-66-83(67-95(107-63-49-46-43-40-37-34-31-28-24-15-2)97(94)108-64-50-47-44-41-38-35-32-29-25-16-3)53-57-85-69-93(112-76-80(13)21-8)87(71-91(85)110-74-78(11)19-6)59-58-86-70-90(109-73-77(10)18-5)84(68-92(86)111-75-79(12)20-7)56-52-82-54-60-88(61-55-82)101-99(105)103-98-100-89(72-96(104)102-98)65-81(22-9)51-26-17-4/h52-61,66-72,77-81H,14-51,62-65,73-76H2,1-13H3,(H3,100,101,102,103,104,105)/b56-52+,57-53+,59-58+/t77-,78-,79-,80-,81?/m0/s1.

What are the key properties of 1-[4-[(E)-2-[4-[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]phenyl]-3-[6-(2-ethylhexyl)-4-oxo-1H-pyrimidin-2-yl]urea?

1-[4-[(E)-2-[4-[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]phenyl]-3-[6-(2-ethylhexyl)-4-oxo-1H-pyrimidin-2-yl]urea has a molecular weight of 1546.36 g/mol, XLogP of 29.28, 66 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(E)-2-[4-[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]phenyl]-3-[6-(2-ethylhexyl)-4-oxo-1H-pyrimidin-2-yl]urea is sourced from PubChem (CID 102161943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).