diethyl 2-[[2-[3-ethoxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate;ethyl 2-(4-amino-3-ethoxyphenyl)acetate

C50H53F3N2O11 — CID 157104931

About diethyl 2-[[2-[3-ethoxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate;ethyl 2-(4-amino-3-ethoxyphenyl)acetate

diethyl 2-[[2-[3-ethoxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate;ethyl 2-(4-amino-3-ethoxyphenyl)acetate (PubChem CID 157104931) has the molecular formula C50H53F3N2O11 and a molecular weight of 914.97 g/mol. Its IUPAC name is diethyl 2-[[2-[3-ethoxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate;ethyl 2-(4-amino-3-ethoxyphenyl)acetate.

Molecular Properties

• Compound Name: diethyl 2-[[2-[3-ethoxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate;ethyl 2-(4-amino-3-ethoxyphenyl)acetate
• PubChem CID: 157104931
• Molecular Formula: C50H53F3N2O11
• Molecular Weight: 914.97 g/mol
• Exact Mass: 914.36
• IUPAC Name: diethyl 2-[[2-[3-ethoxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate;ethyl 2-(4-amino-3-ethoxyphenyl)acetate
• SMILES: CCOC(=O)C(COC(=O)Cc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(OCC)c1)(C(=O)OCC)c1ccccc1.CCOC(=O)Cc1ccc(N)c(OCC)c1
• InChI: InChI=1S/C38H36F3NO8.C12H17NO3/c1-4-47-32-22-25(23-33(43)50-24-37(35(45)48-5-2,36(46)49-6-3)27-12-8-7-9-13-27)16-21-31(32)42-34(44)30-15-11-10-14-29(30)26-17-19-28(20-18-26)38(39,40)41;1-3-15-11-7-9(5-6-10(11)13)8-12(14)16-4-2/h7-22H,4-6,23-24H2,1-3H3,(H,42,44);5-7H,3-4,8,13H2,1-2H3
• InChIKey: AGEPYMZLBWWVHD-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 178.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.97
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-[3-ethoxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate;ethyl 2-(4-amino-3-ethoxyphenyl)acetate?

The IUPAC name of diethyl 2-[[2-[3-ethoxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate;ethyl 2-(4-amino-3-ethoxyphenyl)acetate (CID 157104931) is diethyl 2-[[2-[3-ethoxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate;ethyl 2-(4-amino-3-ethoxyphenyl)acetate.

What is the SMILES notation for diethyl 2-[[2-[3-ethoxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate;ethyl 2-(4-amino-3-ethoxyphenyl)acetate?

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

What is the InChIKey of diethyl 2-[[2-[3-ethoxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate;ethyl 2-(4-amino-3-ethoxyphenyl)acetate?

The InChIKey is AGEPYMZLBWWVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F3NO8.C12H17NO3/c1-4-47-32-22-25(23-33(43)50-24-37(35(45)48-5-2,36(46)49-6-3)27-12-8-7-9-13-27)16-21-31(32)42-34(44)30-15-11-10-14-29(30)26-17-19-28(20-18-26)38(39,40)41;1-3-15-11-7-9(5-6-10(11)13)8-12(14)16-4-2/h7-22H,4-6,23-24H2,1-3H3,(H,42,44);5-7H,3-4,8,13H2,1-2H3.

What are the key properties of diethyl 2-[[2-[3-ethoxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate;ethyl 2-(4-amino-3-ethoxyphenyl)acetate?

diethyl 2-[[2-[3-ethoxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate;ethyl 2-(4-amino-3-ethoxyphenyl)acetate has a molecular weight of 914.97 g/mol, XLogP of 8.95, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[[2-[3-ethoxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate;ethyl 2-(4-amino-3-ethoxyphenyl)acetate is sourced from PubChem (CID 157104931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).