methyl 2-(2-benzoylanilino)-3-[4-[3-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]propoxy]phenyl]propanoate

C37H39FN2O5 — CID 69128254

About methyl 2-(2-benzoylanilino)-3-[4-[3-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]propoxy]phenyl]propanoate

methyl 2-(2-benzoylanilino)-3-[4-[3-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]propoxy]phenyl]propanoate (PubChem CID 69128254) has the molecular formula C37H39FN2O5 and a molecular weight of 610.73 g/mol. Its IUPAC name is methyl 2-(2-benzoylanilino)-3-[4-[3-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]propoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-(2-benzoylanilino)-3-[4-[3-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]propoxy]phenyl]propanoate
• PubChem CID: 69128254
• Molecular Formula: C37H39FN2O5
• Molecular Weight: 610.73 g/mol
• Exact Mass: 610.28
• IUPAC Name: methyl 2-(2-benzoylanilino)-3-[4-[3-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]propoxy]phenyl]propanoate
• SMILES: COC(=O)C(Cc1ccc(OCCCN(C(=O)C(C)(C)C)c2cccc(F)c2)cc1)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C37H39FN2O5/c1-37(2,3)36(43)40(29-15-10-14-28(38)25-29)22-11-23-45-30-20-18-26(19-21-30)24-33(35(42)44-4)39-32-17-9-8-16-31(32)34(41)27-12-6-5-7-13-27/h5-10,12-21,25,33,39H,11,22-24H2,1-4H3
• InChIKey: ZDBJDKITGBTUTG-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.73
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[3-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]propoxy]phenyl]propanoate?

The IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[3-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]propoxy]phenyl]propanoate (CID 69128254) is methyl 2-(2-benzoylanilino)-3-[4-[3-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]propoxy]phenyl]propanoate.

What is the SMILES notation for methyl 2-(2-benzoylanilino)-3-[4-[3-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]propoxy]phenyl]propanoate?

The canonical SMILES for methyl 2-(2-benzoylanilino)-3-[4-[3-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]propoxy]phenyl]propanoate is COC(=O)C(Cc1ccc(OCCCN(C(=O)C(C)(C)C)c2cccc(F)c2)cc1)Nc1ccccc1C(=O)c1ccccc1.

What is the InChIKey of methyl 2-(2-benzoylanilino)-3-[4-[3-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]propoxy]phenyl]propanoate?

The InChIKey is ZDBJDKITGBTUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN2O5/c1-37(2,3)36(43)40(29-15-10-14-28(38)25-29)22-11-23-45-30-20-18-26(19-21-30)24-33(35(42)44-4)39-32-17-9-8-16-31(32)34(41)27-12-6-5-7-13-27/h5-10,12-21,25,33,39H,11,22-24H2,1-4H3.

What are the key properties of methyl 2-(2-benzoylanilino)-3-[4-[3-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]propoxy]phenyl]propanoate?

methyl 2-(2-benzoylanilino)-3-[4-[3-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]propoxy]phenyl]propanoate has a molecular weight of 610.73 g/mol, XLogP of 7.10, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(2-benzoylanilino)-3-[4-[3-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]propoxy]phenyl]propanoate is sourced from PubChem (CID 69128254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).