3-[4-[2-[(5-benzyl-13-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

C38H43NO4 — CID 22727701

About 3-[4-[2-[(5-benzyl-13-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[(5-benzyl-13-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22727701) has the molecular formula C38H43NO4 and a molecular weight of 577.77 g/mol. Its IUPAC name is 3-[4-[2-[(5-benzyl-13-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[(5-benzyl-13-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22727701
• Molecular Formula: C38H43NO4
• Molecular Weight: 577.77 g/mol
• Exact Mass: 577.32
• IUPAC Name: 3-[4-[2-[(5-benzyl-13-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(C)C2c3ccc(CC)cc3CCc3ccc(Cc4ccccc4)cc32)cc1)C(=O)O
• InChI: InChI=1S/C38H43NO4/c1-4-27-14-20-34-32(24-27)17-16-31-15-11-30(23-28-9-7-6-8-10-28)25-35(31)37(34)39(3)21-22-43-33-18-12-29(13-19-33)26-36(38(40)41)42-5-2/h6-15,18-20,24-25,36-37H,4-5,16-17,21-23,26H2,1-3H3,(H,40,41)
• InChIKey: FIYFFWKCYLAXGZ-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.77
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(5-benzyl-13-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[(5-benzyl-13-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22727701) is 3-[4-[2-[(5-benzyl-13-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[(5-benzyl-13-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[(5-benzyl-13-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(C)C2c3ccc(CC)cc3CCc3ccc(Cc4ccccc4)cc32)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[(5-benzyl-13-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is FIYFFWKCYLAXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43NO4/c1-4-27-14-20-34-32(24-27)17-16-31-15-11-30(23-28-9-7-6-8-10-28)25-35(31)37(34)39(3)21-22-43-33-18-12-29(13-19-33)26-36(38(40)41)42-5-2/h6-15,18-20,24-25,36-37H,4-5,16-17,21-23,26H2,1-3H3,(H,40,41).

What are the key properties of 3-[4-[2-[(5-benzyl-13-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[(5-benzyl-13-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 577.77 g/mol, XLogP of 7.07, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[(5-benzyl-13-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22727701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).