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

C43H47F3N2O9 — CID 89284933

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

2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-2-propan-2-yloxybenzoyl]amino]acetic acid (PubChem CID 89284933) has the molecular formula C43H47F3N2O9 and a molecular weight of 792.85 g/mol. Its IUPAC name is 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-2-propan-2-yloxybenzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-2-propan-2-yloxybenzoyl]amino]acetic acid
• PubChem CID: 89284933
• Molecular Formula: C43H47F3N2O9
• Molecular Weight: 792.85 g/mol
• Exact Mass: 792.32
• IUPAC Name: 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-2-propan-2-yloxybenzoyl]amino]acetic acid
• SMILES: CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(OC)cc4C(F)(F)F)cc3OC(C)C)cc2)cc1
• InChI: InChI=1S/C43H47F3N2O9/c1-5-6-7-8-9-22-55-33-18-12-30(13-19-33)42(53)57-34-16-10-29(11-17-34)26-48(27-40(50)51)41(52)36-21-15-32(24-38(36)56-28(2)3)47-39(49)23-31-14-20-35(54-4)25-37(31)43(44,45)46/h10-21,24-25,28H,5-9,22-23,26-27H2,1-4H3,(H,47,49)(H,50,51)
• InChIKey: QABPTNGWOGRYGJ-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 140.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.85
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-2-propan-2-yloxybenzoyl]amino]acetic acid?

The IUPAC name of 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-2-propan-2-yloxybenzoyl]amino]acetic acid (CID 89284933) is 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-2-propan-2-yloxybenzoyl]amino]acetic acid.

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

The canonical SMILES for 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-2-propan-2-yloxybenzoyl]amino]acetic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(OC)cc4C(F)(F)F)cc3OC(C)C)cc2)cc1.

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

The InChIKey is QABPTNGWOGRYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47F3N2O9/c1-5-6-7-8-9-22-55-33-18-12-30(13-19-33)42(53)57-34-16-10-29(11-17-34)26-48(27-40(50)51)41(52)36-21-15-32(24-38(36)56-28(2)3)47-39(49)23-31-14-20-35(54-4)25-37(31)43(44,45)46/h10-21,24-25,28H,5-9,22-23,26-27H2,1-4H3,(H,47,49)(H,50,51).

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

2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-2-propan-2-yloxybenzoyl]amino]acetic acid has a molecular weight of 792.85 g/mol, XLogP of 8.98, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-2-propan-2-yloxybenzoyl]amino]acetic acid is sourced from PubChem (CID 89284933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).