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

C40H40F4N2O8 — CID 89284928

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

2-[[2-fluoro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid (PubChem CID 89284928) has the molecular formula C40H40F4N2O8 and a molecular weight of 752.76 g/mol. Its IUPAC name is 2-[[2-fluoro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-fluoro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid
• PubChem CID: 89284928
• Molecular Formula: C40H40F4N2O8
• Molecular Weight: 752.76 g/mol
• Exact Mass: 752.27
• IUPAC Name: 2-[[2-fluoro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid
• SMILES: CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(OC)cc4C(F)(F)F)cc3F)cc2)cc1
• InChI: InChI=1S/C40H40F4N2O8/c1-3-4-5-6-7-20-53-30-16-10-27(11-17-30)39(51)54-31-14-8-26(9-15-31)24-46(25-37(48)49)38(50)33-19-13-29(22-35(33)41)45-36(47)21-28-12-18-32(52-2)23-34(28)40(42,43)44/h8-19,22-23H,3-7,20-21,24-25H2,1-2H3,(H,45,47)(H,48,49)
• InChIKey: OEHKDZXVQFPGAT-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.76
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[2-fluoro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid (CID 89284928) is 2-[[2-fluoro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid.

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

The canonical SMILES for 2-[[2-fluoro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(OC)cc4C(F)(F)F)cc3F)cc2)cc1.

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

The InChIKey is OEHKDZXVQFPGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F4N2O8/c1-3-4-5-6-7-20-53-30-16-10-27(11-17-30)39(51)54-31-14-8-26(9-15-31)24-46(25-37(48)49)38(50)33-19-13-29(22-35(33)41)45-36(47)21-28-12-18-32(52-2)23-34(28)40(42,43)44/h8-19,22-23H,3-7,20-21,24-25H2,1-2H3,(H,45,47)(H,48,49).

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

2-[[2-fluoro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid has a molecular weight of 752.76 g/mol, XLogP of 8.33, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-fluoro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid is sourced from PubChem (CID 89284928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).