4-[2-(4-aminophenyl)-6-[(4-fluorophenyl)methyl]-5-oxo-3-(4-propylphenyl)morpholin-4-yl]heptanoic acid

C33H39FN2O4 — CID 123301625

About 4-[2-(4-aminophenyl)-6-[(4-fluorophenyl)methyl]-5-oxo-3-(4-propylphenyl)morpholin-4-yl]heptanoic acid

4-[2-(4-aminophenyl)-6-[(4-fluorophenyl)methyl]-5-oxo-3-(4-propylphenyl)morpholin-4-yl]heptanoic acid (PubChem CID 123301625) has the molecular formula C33H39FN2O4 and a molecular weight of 546.68 g/mol. Its IUPAC name is 4-[2-(4-aminophenyl)-6-[(4-fluorophenyl)methyl]-5-oxo-3-(4-propylphenyl)morpholin-4-yl]heptanoic acid.

Molecular Properties

• Compound Name: 4-[2-(4-aminophenyl)-6-[(4-fluorophenyl)methyl]-5-oxo-3-(4-propylphenyl)morpholin-4-yl]heptanoic acid
• PubChem CID: 123301625
• Molecular Formula: C33H39FN2O4
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.29
• IUPAC Name: 4-[2-(4-aminophenyl)-6-[(4-fluorophenyl)methyl]-5-oxo-3-(4-propylphenyl)morpholin-4-yl]heptanoic acid
• SMILES: CCCc1ccc(C2C(c3ccc(N)cc3)OC(Cc3ccc(F)cc3)C(=O)N2C(CCC)CCC(=O)O)cc1
• InChI: InChI=1S/C33H39FN2O4/c1-3-5-22-7-11-24(12-8-22)31-32(25-13-17-27(35)18-14-25)40-29(21-23-9-15-26(34)16-10-23)33(39)36(31)28(6-4-2)19-20-30(37)38/h7-18,28-29,31-32H,3-6,19-21,35H2,1-2H3,(H,37,38)
• InChIKey: WKGWCXWWPWKLSQ-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 92.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminophenyl)-6-[(4-fluorophenyl)methyl]-5-oxo-3-(4-propylphenyl)morpholin-4-yl]heptanoic acid?

The IUPAC name of 4-[2-(4-aminophenyl)-6-[(4-fluorophenyl)methyl]-5-oxo-3-(4-propylphenyl)morpholin-4-yl]heptanoic acid (CID 123301625) is 4-[2-(4-aminophenyl)-6-[(4-fluorophenyl)methyl]-5-oxo-3-(4-propylphenyl)morpholin-4-yl]heptanoic acid.

What is the SMILES notation for 4-[2-(4-aminophenyl)-6-[(4-fluorophenyl)methyl]-5-oxo-3-(4-propylphenyl)morpholin-4-yl]heptanoic acid?

The canonical SMILES for 4-[2-(4-aminophenyl)-6-[(4-fluorophenyl)methyl]-5-oxo-3-(4-propylphenyl)morpholin-4-yl]heptanoic acid is CCCc1ccc(C2C(c3ccc(N)cc3)OC(Cc3ccc(F)cc3)C(=O)N2C(CCC)CCC(=O)O)cc1.

What is the InChIKey of 4-[2-(4-aminophenyl)-6-[(4-fluorophenyl)methyl]-5-oxo-3-(4-propylphenyl)morpholin-4-yl]heptanoic acid?

The InChIKey is WKGWCXWWPWKLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN2O4/c1-3-5-22-7-11-24(12-8-22)31-32(25-13-17-27(35)18-14-25)40-29(21-23-9-15-26(34)16-10-23)33(39)36(31)28(6-4-2)19-20-30(37)38/h7-18,28-29,31-32H,3-6,19-21,35H2,1-2H3,(H,37,38).

What are the key properties of 4-[2-(4-aminophenyl)-6-[(4-fluorophenyl)methyl]-5-oxo-3-(4-propylphenyl)morpholin-4-yl]heptanoic acid?

4-[2-(4-aminophenyl)-6-[(4-fluorophenyl)methyl]-5-oxo-3-(4-propylphenyl)morpholin-4-yl]heptanoic acid has a molecular weight of 546.68 g/mol, XLogP of 6.65, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-aminophenyl)-6-[(4-fluorophenyl)methyl]-5-oxo-3-(4-propylphenyl)morpholin-4-yl]heptanoic acid is sourced from PubChem (CID 123301625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).