diethyl 2-[[2-[3-[dimethylamino(hydroxy)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate

C39H39F3N2O8 — CID 142276980

About diethyl 2-[[2-[3-[dimethylamino(hydroxy)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate

diethyl 2-[[2-[3-[dimethylamino(hydroxy)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate (PubChem CID 142276980) has the molecular formula C39H39F3N2O8 and a molecular weight of 720.74 g/mol. Its IUPAC name is diethyl 2-[[2-[3-[dimethylamino(hydroxy)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate.

Molecular Properties

• Compound Name: diethyl 2-[[2-[3-[dimethylamino(hydroxy)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate
• PubChem CID: 142276980
• Molecular Formula: C39H39F3N2O8
• Molecular Weight: 720.74 g/mol
• Exact Mass: 720.27
• IUPAC Name: diethyl 2-[[2-[3-[dimethylamino(hydroxy)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate
• SMILES: CCOC(=O)C(COC(=O)Cc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(C(O)N(C)C)c1)(C(=O)OCC)c1ccccc1
• InChI: InChI=1S/C39H39F3N2O8/c1-5-50-36(48)38(37(49)51-6-2,27-12-8-7-9-13-27)24-52-33(45)23-25-16-21-32(31(22-25)35(47)44(3)4)43-34(46)30-15-11-10-14-29(30)26-17-19-28(20-18-26)39(40,41)42/h7-22,35,47H,5-6,23-24H2,1-4H3,(H,43,46)
• InChIKey: LBNXSAVPVVKPQP-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.74
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-[3-[dimethylamino(hydroxy)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate?

The IUPAC name of diethyl 2-[[2-[3-[dimethylamino(hydroxy)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate (CID 142276980) is diethyl 2-[[2-[3-[dimethylamino(hydroxy)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate.

What is the SMILES notation for diethyl 2-[[2-[3-[dimethylamino(hydroxy)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate?

The canonical SMILES for diethyl 2-[[2-[3-[dimethylamino(hydroxy)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate is CCOC(=O)C(COC(=O)Cc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(C(O)N(C)C)c1)(C(=O)OCC)c1ccccc1.

What is the InChIKey of diethyl 2-[[2-[3-[dimethylamino(hydroxy)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate?

The InChIKey is LBNXSAVPVVKPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F3N2O8/c1-5-50-36(48)38(37(49)51-6-2,27-12-8-7-9-13-27)24-52-33(45)23-25-16-21-32(31(22-25)35(47)44(3)4)43-34(46)30-15-11-10-14-29(30)26-17-19-28(20-18-26)39(40,41)42/h7-22,35,47H,5-6,23-24H2,1-4H3,(H,43,46).

What are the key properties of diethyl 2-[[2-[3-[dimethylamino(hydroxy)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate?

diethyl 2-[[2-[3-[dimethylamino(hydroxy)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate has a molecular weight of 720.74 g/mol, XLogP of 6.33, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[[2-[3-[dimethylamino(hydroxy)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate is sourced from PubChem (CID 142276980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).