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

C37H38O5 — CID 22727746

About 2-ethoxy-3-[4-[2-[(5-phenyl-13-propyl-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-phenyl-13-propyl-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 22727746) has the molecular formula C37H38O5 and a molecular weight of 562.71 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[(5-phenyl-13-propyl-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-phenyl-13-propyl-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: 22727746
• Molecular Formula: C37H38O5
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.27
• IUPAC Name: 2-ethoxy-3-[4-[2-[(5-phenyl-13-propyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)oxy]ethoxy]phenyl]propanoic acid
• SMILES: CCCc1ccc2c(c1)C=Cc1ccc(-c3ccccc3)cc1C2OCCOc1ccc(CC(OCC)C(=O)O)cc1
• InChI: InChI=1S/C37H38O5/c1-3-8-26-13-20-33-31(23-26)17-15-29-14-16-30(28-9-6-5-7-10-28)25-34(29)36(33)42-22-21-41-32-18-11-27(12-19-32)24-35(37(38)39)40-4-2/h5-7,9-20,23,25,35-36H,3-4,8,21-22,24H2,1-2H3,(H,38,39)
• InChIKey: JRFKIAOOJGKBPF-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	8.01
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-phenyl-13-propyl-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-phenyl-13-propyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)oxy]ethoxy]phenyl]propanoic acid (CID 22727746) is 2-ethoxy-3-[4-[2-[(5-phenyl-13-propyl-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-phenyl-13-propyl-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-phenyl-13-propyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)oxy]ethoxy]phenyl]propanoic acid is CCCc1ccc2c(c1)C=Cc1ccc(-c3ccccc3)cc1C2OCCOc1ccc(CC(OCC)C(=O)O)cc1.

What is the InChIKey of 2-ethoxy-3-[4-[2-[(5-phenyl-13-propyl-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 JRFKIAOOJGKBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38O5/c1-3-8-26-13-20-33-31(23-26)17-15-29-14-16-30(28-9-6-5-7-10-28)25-34(29)36(33)42-22-21-41-32-18-11-27(12-19-32)24-35(37(38)39)40-4-2/h5-7,9-20,23,25,35-36H,3-4,8,21-22,24H2,1-2H3,(H,38,39).

What are the key properties of 2-ethoxy-3-[4-[2-[(5-phenyl-13-propyl-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-phenyl-13-propyl-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 562.71 g/mol, XLogP of 8.01, 13 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-phenyl-13-propyl-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 22727746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).