3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoic acid

C33H33FN2O5 — CID 118455333

About 3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoic acid

3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoic acid (PubChem CID 118455333) has the molecular formula C33H33FN2O5 and a molecular weight of 556.63 g/mol. Its IUPAC name is 3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoic acid.

Molecular Properties

• Compound Name: 3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoic acid
• PubChem CID: 118455333
• Molecular Formula: C33H33FN2O5
• Molecular Weight: 556.63 g/mol
• Exact Mass: 556.24
• IUPAC Name: 3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoic acid
• SMILES: CC(=O)NCCNCc1ccc(OCc2cccc(-c3ccccc3)c2C)cc1OCc1cc(C(=O)O)ccc1F
• InChI: InChI=1S/C33H33FN2O5/c1-22-27(9-6-10-30(22)24-7-4-3-5-8-24)20-40-29-13-11-26(19-35-15-16-36-23(2)37)32(18-29)41-21-28-17-25(33(38)39)12-14-31(28)34/h3-14,17-18,35H,15-16,19-21H2,1-2H3,(H,36,37)(H,38,39)
• InChIKey: PMEKKDHINOTBOJ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.63
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoic acid?

The IUPAC name of 3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoic acid (CID 118455333) is 3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoic acid.

What is the SMILES notation for 3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoic acid?

The canonical SMILES for 3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoic acid is CC(=O)NCCNCc1ccc(OCc2cccc(-c3ccccc3)c2C)cc1OCc1cc(C(=O)O)ccc1F.

What is the InChIKey of 3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoic acid?

The InChIKey is PMEKKDHINOTBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN2O5/c1-22-27(9-6-10-30(22)24-7-4-3-5-8-24)20-40-29-13-11-26(19-35-15-16-36-23(2)37)32(18-29)41-21-28-17-25(33(38)39)12-14-31(28)34/h3-14,17-18,35H,15-16,19-21H2,1-2H3,(H,36,37)(H,38,39).

What are the key properties of 3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoic acid?

3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoic acid has a molecular weight of 556.63 g/mol, XLogP of 5.88, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 118455333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).