5-[2-[4-[[4-(4-aminophenoxy)phenyl]carbamoyl]-3-formyloxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid

C44H34F3N3O8 — CID 135299312

About 5-[2-[4-[[4-(4-aminophenoxy)phenyl]carbamoyl]-3-formyloxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid

5-[2-[4-[[4-(4-aminophenoxy)phenyl]carbamoyl]-3-formyloxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid (PubChem CID 135299312) has the molecular formula C44H34F3N3O8 and a molecular weight of 789.76 g/mol. Its IUPAC name is 5-[2-[4-[[4-(4-aminophenoxy)phenyl]carbamoyl]-3-formyloxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 5-[2-[4-[[4-(4-aminophenoxy)phenyl]carbamoyl]-3-formyloxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid
• PubChem CID: 135299312
• Molecular Formula: C44H34F3N3O8
• Molecular Weight: 789.76 g/mol
• Exact Mass: 789.23
• IUPAC Name: 5-[2-[4-[[4-(4-aminophenoxy)phenyl]carbamoyl]-3-formyloxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid
• SMILES: Cc1ccc(Oc2ccc(NC(=O)c3ccc(C(C)(c4ccc(C(=O)Nc5ccc(Oc6ccc(N)cc6)cc5)c(OC=O)c4)C(F)(F)F)cc3C(=O)O)cc2)cc1
• InChI: InChI=1S/C44H34F3N3O8/c1-26-3-13-32(14-4-26)57-34-17-9-30(10-18-34)49-40(52)36-21-5-27(23-38(36)42(54)55)43(2,44(45,46)47)28-6-22-37(39(24-28)56-25-51)41(53)50-31-11-19-35(20-12-31)58-33-15-7-29(48)8-16-33/h3-25H,48H2,1-2H3,(H,49,52)(H,50,53)(H,54,55)
• InChIKey: PCVYQKSGIOBDCZ-UHFFFAOYSA-N
• XLogP: 9.77
• TPSA: 166.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.76
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[4-(4-aminophenoxy)phenyl]carbamoyl]-3-formyloxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid?

The IUPAC name of 5-[2-[4-[[4-(4-aminophenoxy)phenyl]carbamoyl]-3-formyloxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid (CID 135299312) is 5-[2-[4-[[4-(4-aminophenoxy)phenyl]carbamoyl]-3-formyloxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid.

What is the SMILES notation for 5-[2-[4-[[4-(4-aminophenoxy)phenyl]carbamoyl]-3-formyloxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid?

The canonical SMILES for 5-[2-[4-[[4-(4-aminophenoxy)phenyl]carbamoyl]-3-formyloxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid is Cc1ccc(Oc2ccc(NC(=O)c3ccc(C(C)(c4ccc(C(=O)Nc5ccc(Oc6ccc(N)cc6)cc5)c(OC=O)c4)C(F)(F)F)cc3C(=O)O)cc2)cc1.

What is the InChIKey of 5-[2-[4-[[4-(4-aminophenoxy)phenyl]carbamoyl]-3-formyloxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid?

The InChIKey is PCVYQKSGIOBDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34F3N3O8/c1-26-3-13-32(14-4-26)57-34-17-9-30(10-18-34)49-40(52)36-21-5-27(23-38(36)42(54)55)43(2,44(45,46)47)28-6-22-37(39(24-28)56-25-51)41(53)50-31-11-19-35(20-12-31)58-33-15-7-29(48)8-16-33/h3-25H,48H2,1-2H3,(H,49,52)(H,50,53)(H,54,55).

What are the key properties of 5-[2-[4-[[4-(4-aminophenoxy)phenyl]carbamoyl]-3-formyloxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid?

5-[2-[4-[[4-(4-aminophenoxy)phenyl]carbamoyl]-3-formyloxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid has a molecular weight of 789.76 g/mol, XLogP of 9.77, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[[4-(4-aminophenoxy)phenyl]carbamoyl]-3-formyloxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 135299312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).