2-ethoxy-3-[4-[2-[methyl-(6-methyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)amino]ethoxy]phenyl]propanoic acid

C36H39NO4 — CID 22727676

About 2-ethoxy-3-[4-[2-[methyl-(6-methyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[methyl-(6-methyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22727676) has the molecular formula C36H39NO4 and a molecular weight of 549.71 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[methyl-(6-methyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[methyl-(6-methyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22727676
• Molecular Formula: C36H39NO4
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.29
• IUPAC Name: 2-ethoxy-3-[4-[2-[methyl-(6-methyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(C)C2c3ccc(C)cc3CCc3cc(-c4ccccc4)ccc32)cc1)C(=O)O
• InChI: InChI=1S/C36H39NO4/c1-4-40-34(36(38)39)23-26-11-16-31(17-12-26)41-21-20-37(3)35-32-18-10-25(2)22-29(32)13-14-30-24-28(15-19-33(30)35)27-8-6-5-7-9-27/h5-12,15-19,22,24,34-35H,4,13-14,20-21,23H2,1-3H3,(H,38,39)
• InChIKey: ZAVMZEUVYBCVQR-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[methyl-(6-methyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[methyl-(6-methyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)amino]ethoxy]phenyl]propanoic acid (CID 22727676) is 2-ethoxy-3-[4-[2-[methyl-(6-methyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[methyl-(6-methyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[methyl-(6-methyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(C)C2c3ccc(C)cc3CCc3cc(-c4ccccc4)ccc32)cc1)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[4-[2-[methyl-(6-methyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)amino]ethoxy]phenyl]propanoic acid?

The InChIKey is ZAVMZEUVYBCVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39NO4/c1-4-40-34(36(38)39)23-26-11-16-31(17-12-26)41-21-20-37(3)35-32-18-10-25(2)22-29(32)13-14-30-24-28(15-19-33(30)35)27-8-6-5-7-9-27/h5-12,15-19,22,24,34-35H,4,13-14,20-21,23H2,1-3H3,(H,38,39).

What are the key properties of 2-ethoxy-3-[4-[2-[methyl-(6-methyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)amino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[methyl-(6-methyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 549.71 g/mol, XLogP of 6.89, 11 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-[methyl-(6-methyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22727676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).