2-ethoxy-3-[4-[2-[(5-ethyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)oxy]ethoxy]phenyl]propanoic acid

C36H36O5 — CID 22727708

About 2-ethoxy-3-[4-[2-[(5-ethyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)oxy]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[(5-ethyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)oxy]ethoxy]phenyl]propanoic acid (PubChem CID 22727708) has the molecular formula C36H36O5 and a molecular weight of 548.68 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[(5-ethyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)oxy]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[(5-ethyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)oxy]ethoxy]phenyl]propanoic acid
• PubChem CID: 22727708
• Molecular Formula: C36H36O5
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.26
• IUPAC Name: 2-ethoxy-3-[4-[2-[(5-ethyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)oxy]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCOC2c3ccc(-c4ccccc4)cc3C=Cc3ccc(CC)cc32)cc1)C(=O)O
• InChI: InChI=1S/C36H36O5/c1-3-25-10-13-28-14-15-30-24-29(27-8-6-5-7-9-27)16-19-32(30)35(33(28)22-25)41-21-20-40-31-17-11-26(12-18-31)23-34(36(37)38)39-4-2/h5-19,22,24,34-35H,3-4,20-21,23H2,1-2H3,(H,37,38)
• InChIKey: YXHWPEICLSTERH-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 2-ethoxy-3-[4-[2-[(5-ethyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)oxy]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[(5-ethyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)oxy]ethoxy]phenyl]propanoic acid (CID 22727708) is 2-ethoxy-3-[4-[2-[(5-ethyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)oxy]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[(5-ethyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)oxy]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[(5-ethyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)oxy]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCOC2c3ccc(-c4ccccc4)cc3C=Cc3ccc(CC)cc32)cc1)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[4-[2-[(5-ethyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)oxy]ethoxy]phenyl]propanoic acid?

The InChIKey is YXHWPEICLSTERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36O5/c1-3-25-10-13-28-14-15-30-24-29(27-8-6-5-7-9-27)16-19-32(30)35(33(28)22-25)41-21-20-40-31-17-11-26(12-18-31)23-34(36(37)38)39-4-2/h5-19,22,24,34-35H,3-4,20-21,23H2,1-2H3,(H,37,38).

What are the key properties of 2-ethoxy-3-[4-[2-[(5-ethyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)oxy]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[(5-ethyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)oxy]ethoxy]phenyl]propanoic acid has a molecular weight of 548.68 g/mol, XLogP of 7.62, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[(5-ethyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)oxy]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22727708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).