4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[3-phenyl-5-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid

C34H40F3NO9 — CID 91357185

About 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[3-phenyl-5-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid

4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[3-phenyl-5-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid (PubChem CID 91357185) has the molecular formula C34H40F3NO9 and a molecular weight of 663.69 g/mol. Its IUPAC name is 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[3-phenyl-5-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[3-phenyl-5-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
• PubChem CID: 91357185
• Molecular Formula: C34H40F3NO9
• Molecular Weight: 663.69 g/mol
• Exact Mass: 663.27
• IUPAC Name: 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[3-phenyl-5-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
• SMILES: CCCCOC(=O)C(CC(C)C(=O)O)CC(Cc1c(C)c(O)n(-c2cc(-c3ccccc3)cc(C(F)(F)F)c2)c1O)C(=O)OCCO
• InChI: InChI=1S/C34H40F3NO9/c1-4-5-12-46-32(44)24(14-20(2)31(42)43)15-25(33(45)47-13-11-39)18-28-21(3)29(40)38(30(28)41)27-17-23(22-9-7-6-8-10-22)16-26(19-27)34(35,36)37/h6-10,16-17,19-20,24-25,39-41H,4-5,11-15,18H2,1-3H3,(H,42,43)
• InChIKey: REBLBXUUVXLSFV-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 155.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.69
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[3-phenyl-5-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid?

The IUPAC name of 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[3-phenyl-5-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid (CID 91357185) is 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[3-phenyl-5-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid.

What is the SMILES notation for 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[3-phenyl-5-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid?

The canonical SMILES for 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[3-phenyl-5-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid is CCCCOC(=O)C(CC(C)C(=O)O)CC(Cc1c(C)c(O)n(-c2cc(-c3ccccc3)cc(C(F)(F)F)c2)c1O)C(=O)OCCO.

What is the InChIKey of 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[3-phenyl-5-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid?

The InChIKey is REBLBXUUVXLSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3NO9/c1-4-5-12-46-32(44)24(14-20(2)31(42)43)15-25(33(45)47-13-11-39)18-28-21(3)29(40)38(30(28)41)27-17-23(22-9-7-6-8-10-22)16-26(19-27)34(35,36)37/h6-10,16-17,19-20,24-25,39-41H,4-5,11-15,18H2,1-3H3,(H,42,43).

What are the key properties of 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[3-phenyl-5-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid?

4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[3-phenyl-5-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid has a molecular weight of 663.69 g/mol, XLogP of 6.04, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[3-phenyl-5-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid is sourced from PubChem (CID 91357185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).