2-ethoxy-3-[4-[2-[methyl-[13-methyl-5-(1-phenylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]ethoxy]phenyl]propanoic acid

C38H43NO4 — CID 22727811

About 2-ethoxy-3-[4-[2-[methyl-[13-methyl-5-(1-phenylethyl)-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-[13-methyl-5-(1-phenylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 22727811) has the molecular formula C38H43NO4 and a molecular weight of 577.77 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[methyl-[13-methyl-5-(1-phenylethyl)-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-[13-methyl-5-(1-phenylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22727811
• Molecular Formula: C38H43NO4
• Molecular Weight: 577.77 g/mol
• Exact Mass: 577.32
• IUPAC Name: 2-ethoxy-3-[4-[2-[methyl-[13-methyl-5-(1-phenylethyl)-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)cc3CCc3ccc(C(C)c4ccccc4)cc32)cc1)C(=O)O
• InChI: InChI=1S/C38H43NO4/c1-5-42-36(38(40)41)24-28-12-18-33(19-13-28)43-22-21-39(4)37-34-20-11-26(2)23-32(34)17-15-30-14-16-31(25-35(30)37)27(3)29-9-7-6-8-10-29/h6-14,16,18-20,23,25,27,36-37H,5,15,17,21-22,24H2,1-4H3,(H,40,41)
• InChIKey: FCGPQWCIKDRWRK-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.77
LogP ≤ 5	7.38
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-[13-methyl-5-(1-phenylethyl)-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-[13-methyl-5-(1-phenylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]ethoxy]phenyl]propanoic acid (CID 22727811) is 2-ethoxy-3-[4-[2-[methyl-[13-methyl-5-(1-phenylethyl)-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-[13-methyl-5-(1-phenylethyl)-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-[13-methyl-5-(1-phenylethyl)-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)cc3CCc3ccc(C(C)c4ccccc4)cc32)cc1)C(=O)O.

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

What are the key properties of 2-ethoxy-3-[4-[2-[methyl-[13-methyl-5-(1-phenylethyl)-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-[13-methyl-5-(1-phenylethyl)-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 577.77 g/mol, XLogP of 7.38, 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-[methyl-[13-methyl-5-(1-phenylethyl)-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 22727811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).