2-[[3-methoxy-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid

C41H35F3N2O8 — CID 89285008

About 2-[[3-methoxy-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid

2-[[3-methoxy-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid (PubChem CID 89285008) has the molecular formula C41H35F3N2O8 and a molecular weight of 740.73 g/mol. Its IUPAC name is 2-[[3-methoxy-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-methoxy-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid
• PubChem CID: 89285008
• Molecular Formula: C41H35F3N2O8
• Molecular Weight: 740.73 g/mol
• Exact Mass: 740.23
• IUPAC Name: 2-[[3-methoxy-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid
• SMILES: COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc(-c5ccc(C)cc5)cc4)cc3)cc2OC)c(C(F)(F)F)c1
• InChI: InChI=1S/C41H35F3N2O8/c1-25-4-8-27(9-5-25)28-10-12-29(13-11-28)40(51)54-32-16-6-26(7-17-32)23-46(24-38(48)49)39(50)31-15-19-35(36(20-31)53-3)45-37(47)21-30-14-18-33(52-2)22-34(30)41(42,43)44/h4-20,22H,21,23-24H2,1-3H3,(H,45,47)(H,48,49)
• InChIKey: COJWUJINUONDHU-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.73
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[3-methoxy-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid (CID 89285008) is 2-[[3-methoxy-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid.

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

The canonical SMILES for 2-[[3-methoxy-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc(-c5ccc(C)cc5)cc4)cc3)cc2OC)c(C(F)(F)F)c1.

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

The InChIKey is COJWUJINUONDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35F3N2O8/c1-25-4-8-27(9-5-25)28-10-12-29(13-11-28)40(51)54-32-16-6-26(7-17-32)23-46(24-38(48)49)39(50)31-15-19-35(36(20-31)53-3)45-37(47)21-30-14-18-33(52-2)22-34(30)41(42,43)44/h4-20,22H,21,23-24H2,1-3H3,(H,45,47)(H,48,49).

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

2-[[3-methoxy-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid has a molecular weight of 740.73 g/mol, XLogP of 7.83, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-methoxy-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid is sourced from PubChem (CID 89285008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).