4-[[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]methyl]benzoic acid

C31H33F3N2O7 — CID 123681704

About 4-[[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]methyl]benzoic acid

4-[[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]methyl]benzoic acid (PubChem CID 123681704) has the molecular formula C31H33F3N2O7 and a molecular weight of 602.61 g/mol. Its IUPAC name is 4-[[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]methyl]benzoic acid
• PubChem CID: 123681704
• Molecular Formula: C31H33F3N2O7
• Molecular Weight: 602.61 g/mol
• Exact Mass: 602.22
• IUPAC Name: 4-[[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]methyl]benzoic acid
• SMILES: COc1ccc(CC(=O)Nc2ccc(C(=O)N(Cc3ccc(C(=O)O)cc3)CC(O)OC(C)(C)C)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C31H33F3N2O7/c1-30(2,3)43-27(38)18-36(17-19-5-7-21(8-6-19)29(40)41)28(39)20-9-12-23(13-10-20)35-26(37)15-22-11-14-24(42-4)16-25(22)31(32,33)34/h5-14,16,27,38H,15,17-18H2,1-4H3,(H,35,37)(H,40,41)
• InChIKey: KRRWDGAMOAAQJL-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.61
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]methyl]benzoic acid (CID 123681704) is 4-[[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]methyl]benzoic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(Cc3ccc(C(=O)O)cc3)CC(O)OC(C)(C)C)cc2)c(C(F)(F)F)c1.

What is the InChIKey of 4-[[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]methyl]benzoic acid?

The InChIKey is KRRWDGAMOAAQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N2O7/c1-30(2,3)43-27(38)18-36(17-19-5-7-21(8-6-19)29(40)41)28(39)20-9-12-23(13-10-20)35-26(37)15-22-11-14-24(42-4)16-25(22)31(32,33)34/h5-14,16,27,38H,15,17-18H2,1-4H3,(H,35,37)(H,40,41).

What are the key properties of 4-[[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]methyl]benzoic acid?

4-[[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]methyl]benzoic acid has a molecular weight of 602.61 g/mol, XLogP of 5.37, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 123681704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).