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

C40H38F3NO9 — CID 11204904

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

diethyl 2-[[2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-propanoyloxyphenyl]acetyl]oxymethyl]-2-phenylpropanedioate (PubChem CID 11204904) has the molecular formula C40H38F3NO9 and a molecular weight of 733.74 g/mol. Its IUPAC name is diethyl 2-[[2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-propanoyloxyphenyl]acetyl]oxymethyl]-2-phenylpropanedioate.

Molecular Properties

• Compound Name: diethyl 2-[[2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-propanoyloxyphenyl]acetyl]oxymethyl]-2-phenylpropanedioate
• PubChem CID: 11204904
• Molecular Formula: C40H38F3NO9
• Molecular Weight: 733.74 g/mol
• Exact Mass: 733.25
• IUPAC Name: diethyl 2-[[2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-propanoyloxyphenyl]acetyl]oxymethyl]-2-phenylpropanedioate
• SMILES: CCOC(=O)C(COC(=O)Cc1ccc(NC(=O)c2ccc(C)cc2-c2ccc(C(F)(F)F)cc2)c(OC(=O)CC)c1)(C(=O)OCC)c1ccccc1
• InChI: InChI=1S/C40H38F3NO9/c1-5-34(45)53-33-22-26(23-35(46)52-24-39(37(48)50-6-2,38(49)51-7-3)28-11-9-8-10-12-28)14-20-32(33)44-36(47)30-19-13-25(4)21-31(30)27-15-17-29(18-16-27)40(41,42)43/h8-22H,5-7,23-24H2,1-4H3,(H,44,47)
• InChIKey: KLWKZXKEKXLENJ-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 134.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.74
LogP ≤ 5	7.40
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of diethyl 2-[[2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-propanoyloxyphenyl]acetyl]oxymethyl]-2-phenylpropanedioate (CID 11204904) is diethyl 2-[[2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-propanoyloxyphenyl]acetyl]oxymethyl]-2-phenylpropanedioate.

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

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

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

The InChIKey is KLWKZXKEKXLENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38F3NO9/c1-5-34(45)53-33-22-26(23-35(46)52-24-39(37(48)50-6-2,38(49)51-7-3)28-11-9-8-10-12-28)14-20-32(33)44-36(47)30-19-13-25(4)21-31(30)27-15-17-29(18-16-27)40(41,42)43/h8-22H,5-7,23-24H2,1-4H3,(H,44,47).

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

diethyl 2-[[2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-propanoyloxyphenyl]acetyl]oxymethyl]-2-phenylpropanedioate has a molecular weight of 733.74 g/mol, XLogP of 7.40, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[[2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-propanoyloxyphenyl]acetyl]oxymethyl]-2-phenylpropanedioate is sourced from PubChem (CID 11204904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).