diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate

C40H39F3N2O9 — CID 11592935

About diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate

diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate (PubChem CID 11592935) has the molecular formula C40H39F3N2O9 and a molecular weight of 748.75 g/mol. Its IUPAC name is diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate.

Molecular Properties

• Compound Name: diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate
• PubChem CID: 11592935
• Molecular Formula: C40H39F3N2O9
• Molecular Weight: 748.75 g/mol
• Exact Mass: 748.26
• IUPAC Name: diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate
• SMILES: CCOC(=O)C(COC(=O)Cc1ccc(NC(=O)c2cccc(OC)c2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1)(C(=O)OCC)c1ccccc1
• InChI: InChI=1S/C40H39F3N2O9/c1-6-52-37(49)39(38(50)53-7-2,27-12-9-8-10-13-27)24-54-33(46)23-25-16-21-31(30(22-25)36(48)45(3)4)44-35(47)29-14-11-15-32(51-5)34(29)26-17-19-28(20-18-26)40(41,42)43/h8-22H,6-7,23-24H2,1-5H3,(H,44,47)
• InChIKey: NSHDBBXTDASVHG-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 137.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.75
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

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

The IUPAC name of diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate (CID 11592935) is diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate.

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

The canonical SMILES for diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate is CCOC(=O)C(COC(=O)Cc1ccc(NC(=O)c2cccc(OC)c2-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-(dimethylcarbamoyl)-4-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate?

The InChIKey is NSHDBBXTDASVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F3N2O9/c1-6-52-37(49)39(38(50)53-7-2,27-12-9-8-10-13-27)24-54-33(46)23-25-16-21-31(30(22-25)36(48)45(3)4)44-35(47)29-14-11-15-32(51-5)34(29)26-17-19-28(20-18-26)40(41,42)43/h8-22H,6-7,23-24H2,1-5H3,(H,44,47).

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

diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate has a molecular weight of 748.75 g/mol, XLogP of 6.49, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate is sourced from PubChem (CID 11592935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).