3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C33H30FNO6 — CID 170882969

About 3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170882969) has the molecular formula C33H30FNO6 and a molecular weight of 555.60 g/mol. Its IUPAC name is 3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• PubChem CID: 170882969
• Molecular Formula: C33H30FNO6
• Molecular Weight: 555.60 g/mol
• Exact Mass: 555.21
• IUPAC Name: 3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• SMILES: CCOc1cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)ccc1OCc1ccccc1F
• InChI: InChI=1S/C33H30FNO6/c1-2-39-31-18-21(15-16-30(31)40-19-22-9-3-8-14-28(22)34)17-29(32(36)37)35-33(38)41-20-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h3-16,18,27,29H,2,17,19-20H2,1H3,(H,35,38)(H,36,37)
• InChIKey: PFPLBLJOWFUQOX-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.60
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170882969) is 3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for 3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for 3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CCOc1cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)ccc1OCc1ccccc1F.

What is the InChIKey of 3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The InChIKey is PFPLBLJOWFUQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FNO6/c1-2-39-31-18-21(15-16-30(31)40-19-22-9-3-8-14-28(22)34)17-29(32(36)37)35-33(38)41-20-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h3-16,18,27,29H,2,17,19-20H2,1H3,(H,35,38)(H,36,37).

What are the key properties of 3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 555.60 g/mol, XLogP of 6.34, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170882969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).