2-[[4-[4-(2,4-dimethoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[4-(2-methoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[4-(3-methoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid

C121H101F9N6O25 — CID 161285587

About 2-[[4-[4-(2,4-dimethoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[4-(2-methoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[4-(3-methoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid

2-[[4-[4-(2,4-dimethoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[4-(2-methoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[4-(3-methoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (PubChem CID 161285587) has the molecular formula C121H101F9N6O25 and a molecular weight of 2210.14 g/mol. Its IUPAC name is 2-[[4-[4-(2,4-dimethoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[4-(2-methoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[4-(3-methoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-(2,4-dimethoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[4-(2-methoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[4-(3-methoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
• PubChem CID: 161285587
• Molecular Formula: C121H101F9N6O25
• Molecular Weight: 2210.14 g/mol
• Exact Mass: 2208.67
• IUPAC Name: 2-[[4-[4-(2,4-dimethoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[4-(2-methoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[4-(3-methoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
• SMILES: COc1ccc(-c2ccc(C(=O)Oc3ccc(CN(CC(=O)O)C(=O)c4ccc(NC(=O)Cc5ccc(OC)cc5C(F)(F)F)cc4)cc3)cc2)c(OC)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc(-c5ccccc5OC)cc4)cc3)cc2)c(C(F)(F)F)c1.COc1cccc(-c2ccc(C(=O)Oc3ccc(CN(CC(=O)O)C(=O)c4ccc(NC(=O)Cc5ccc(OC)cc5C(F)(F)F)cc4)cc3)cc2)c1
• InChI: InChI=1S/C41H35F3N2O9.2C40H33F3N2O8/c1-52-32-17-12-29(35(21-32)41(42,43)44)20-37(47)45-30-13-10-27(11-14-30)39(50)46(24-38(48)49)23-25-4-15-31(16-5-25)55-40(51)28-8-6-26(7-9-28)34-19-18-33(53-2)22-36(34)54-3;1-51-33-5-3-4-29(20-33)26-8-10-28(11-9-26)39(50)53-32-17-6-25(7-18-32)23-45(24-37(47)48)38(49)27-12-15-31(16-13-27)44-36(46)21-30-14-19-34(52-2)22-35(30)40(41,42)43;1-51-32-20-15-29(34(22-32)40(41,42)43)21-36(46)44-30-16-13-27(14-17-30)38(49)45(24-37(47)48)23-25-7-18-31(19-8-25)53-39(50)28-11-9-26(10-12-28)33-5-3-4-6-35(33)52-2/h4-19,21-22H,20,23-24H2,1-3H3,(H,45,47)(H,48,49);2*3-20,22H,21,23-24H2,1-2H3,(H,44,46)(H,47,48)
• InChIKey: VFRCYZJMAPRFGD-UHFFFAOYSA-N
• XLogP: 22.56
• TPSA: 403.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 40
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2210.14
LogP ≤ 5	22.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(2,4-dimethoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[4-(2-methoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[4-(3-methoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

The IUPAC name of 2-[[4-[4-(2,4-dimethoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[4-(2-methoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[4-(3-methoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (CID 161285587) is 2-[[4-[4-(2,4-dimethoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[4-(2-methoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[4-(3-methoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[4-(2,4-dimethoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[4-(2-methoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[4-(3-methoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

The canonical SMILES for 2-[[4-[4-(2,4-dimethoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[4-(2-methoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[4-(3-methoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is COc1ccc(-c2ccc(C(=O)Oc3ccc(CN(CC(=O)O)C(=O)c4ccc(NC(=O)Cc5ccc(OC)cc5C(F)(F)F)cc4)cc3)cc2)c(OC)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc(-c5ccccc5OC)cc4)cc3)cc2)c(C(F)(F)F)c1.COc1cccc(-c2ccc(C(=O)Oc3ccc(CN(CC(=O)O)C(=O)c4ccc(NC(=O)Cc5ccc(OC)cc5C(F)(F)F)cc4)cc3)cc2)c1.

What is the InChIKey of 2-[[4-[4-(2,4-dimethoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[4-(2-methoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[4-(3-methoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

The InChIKey is VFRCYZJMAPRFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35F3N2O9.2C40H33F3N2O8/c1-52-32-17-12-29(35(21-32)41(42,43)44)20-37(47)45-30-13-10-27(11-14-30)39(50)46(24-38(48)49)23-25-4-15-31(16-5-25)55-40(51)28-8-6-26(7-9-28)34-19-18-33(53-2)22-36(34)54-3;1-51-33-5-3-4-29(20-33)26-8-10-28(11-9-26)39(50)53-32-17-6-25(7-18-32)23-45(24-37(47)48)38(49)27-12-15-31(16-13-27)44-36(46)21-30-14-19-34(52-2)22-35(30)40(41,42)43;1-51-32-20-15-29(34(22-32)40(41,42)43)21-36(46)44-30-16-13-27(14-17-30)38(49)45(24-37(47)48)23-25-7-18-31(19-8-25)53-39(50)28-11-9-26(10-12-28)33-5-3-4-6-35(33)52-2/h4-19,21-22H,20,23-24H2,1-3H3,(H,45,47)(H,48,49);2*3-20,22H,21,23-24H2,1-2H3,(H,44,46)(H,47,48).

What are the key properties of 2-[[4-[4-(2,4-dimethoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[4-(2-methoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[4-(3-methoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

2-[[4-[4-(2,4-dimethoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[4-(2-methoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[4-(3-methoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid has a molecular weight of 2210.14 g/mol, XLogP of 22.56, 40 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-(2,4-dimethoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[4-(2-methoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[4-(3-methoxyphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 161285587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).