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

C38H43NO4 — CID 22727800

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

3-[4-[2-[(5-butyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid (PubChem CID 22727800) has the molecular formula C38H43NO4 and a molecular weight of 577.77 g/mol. Its IUPAC name is 3-[4-[2-[(5-butyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[(5-butyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid
• PubChem CID: 22727800
• Molecular Formula: C38H43NO4
• Molecular Weight: 577.77 g/mol
• Exact Mass: 577.32
• IUPAC Name: 3-[4-[2-[(5-butyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid
• SMILES: CCCCc1ccc2c(c1)C(N(C)CCOc1ccc(CC(OC)C(=O)O)cc1)c1ccc(-c3ccccc3)cc1CC2
• InChI: InChI=1S/C38H43NO4/c1-4-5-9-27-12-15-30-16-17-32-26-31(29-10-7-6-8-11-29)18-21-34(32)37(35(30)24-27)39(2)22-23-43-33-19-13-28(14-20-33)25-36(42-3)38(40)41/h6-8,10-15,18-21,24,26,36-37H,4-5,9,16-17,22-23,25H2,1-3H3,(H,40,41)
• InChIKey: XYMFOZILXVLTDU-UHFFFAOYSA-N
• XLogP: 7.54
• 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	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[4-[2-[(5-butyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid (CID 22727800) is 3-[4-[2-[(5-butyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid.

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

The canonical SMILES for 3-[4-[2-[(5-butyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid is CCCCc1ccc2c(c1)C(N(C)CCOc1ccc(CC(OC)C(=O)O)cc1)c1ccc(-c3ccccc3)cc1CC2.

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

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

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

3-[4-[2-[(5-butyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid has a molecular weight of 577.77 g/mol, XLogP of 7.54, 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-butyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid is sourced from PubChem (CID 22727800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).