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

C29H35F6NO9 — CID 90753421

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

6-[[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid (PubChem CID 90753421) has the molecular formula C29H35F6NO9 and a molecular weight of 655.59 g/mol. Its IUPAC name is 6-[[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 6-[[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
• PubChem CID: 90753421
• Molecular Formula: C29H35F6NO9
• Molecular Weight: 655.59 g/mol
• Exact Mass: 655.22
• IUPAC Name: 6-[[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
• SMILES: CCCCOC(=O)C(CC(C)C(=O)O)CC(Cc1c(C)c(O)n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O)C(=O)OCCO
• InChI: InChI=1S/C29H35F6NO9/c1-4-5-7-44-26(42)17(9-15(2)25(40)41)10-18(27(43)45-8-6-37)11-22-16(3)23(38)36(24(22)39)21-13-19(28(30,31)32)12-20(14-21)29(33,34)35/h12-15,17-18,37-39H,4-11H2,1-3H3,(H,40,41)
• InChIKey: RAXVZEVIBAEDNZ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 155.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.59
LogP ≤ 5	5.39
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 6-[[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid?

The IUPAC name of 6-[[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid (CID 90753421) is 6-[[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid.

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

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

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

The InChIKey is RAXVZEVIBAEDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F6NO9/c1-4-5-7-44-26(42)17(9-15(2)25(40)41)10-18(27(43)45-8-6-37)11-22-16(3)23(38)36(24(22)39)21-13-19(28(30,31)32)12-20(14-21)29(33,34)35/h12-15,17-18,37-39H,4-11H2,1-3H3,(H,40,41).

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

6-[[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid has a molecular weight of 655.59 g/mol, XLogP of 5.39, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid is sourced from PubChem (CID 90753421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).