2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(3-hydroxy-4-methoxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid

C24H31F3N2O8 — CID 171925558

About 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(3-hydroxy-4-methoxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid

2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(3-hydroxy-4-methoxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid (PubChem CID 171925558) has the molecular formula C24H31F3N2O8 and a molecular weight of 532.51 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(3-hydroxy-4-methoxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(3-hydroxy-4-methoxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 171925558
• Molecular Formula: C24H31F3N2O8
• Molecular Weight: 532.51 g/mol
• Exact Mass: 532.20
• IUPAC Name: 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(3-hydroxy-4-methoxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid
• SMILES: CCOC(=O)c1c(CNc2ccc(OC)c(O)c2)[nH]c(C(=O)OC(C)(C)C)c1CC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H30N2O6.C2HF3O2/c1-7-14-18(20(26)29-8-2)15(24-19(14)21(27)30-22(3,4)5)12-23-13-9-10-17(28-6)16(25)11-13;3-2(4,5)1(6)7/h9-11,23-25H,7-8,12H2,1-6H3;(H,6,7)
• InChIKey: KTDUBLHXMXLSHJ-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 147.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.51
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(3-hydroxy-4-methoxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(3-hydroxy-4-methoxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid (CID 171925558) is 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(3-hydroxy-4-methoxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(3-hydroxy-4-methoxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(3-hydroxy-4-methoxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1c(CNc2ccc(OC)c(O)c2)[nH]c(C(=O)OC(C)(C)C)c1CC.O=C(O)C(F)(F)F.

What is the InChIKey of 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(3-hydroxy-4-methoxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is KTDUBLHXMXLSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O6.C2HF3O2/c1-7-14-18(20(26)29-8-2)15(24-19(14)21(27)30-22(3,4)5)12-23-13-9-10-17(28-6)16(25)11-13;3-2(4,5)1(6)7/h9-11,23-25H,7-8,12H2,1-6H3;(H,6,7).

What are the key properties of 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(3-hydroxy-4-methoxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid?

2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(3-hydroxy-4-methoxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 532.51 g/mol, XLogP of 4.67, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(3-hydroxy-4-methoxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171925558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).