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

C26H35F3N2O7 — CID 171925703

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

2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(4-propan-2-yloxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid (PubChem CID 171925703) has the molecular formula C26H35F3N2O7 and a molecular weight of 544.57 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(4-propan-2-yloxyanilino)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-[(4-propan-2-yloxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 171925703
• Molecular Formula: C26H35F3N2O7
• Molecular Weight: 544.57 g/mol
• Exact Mass: 544.24
• IUPAC Name: 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(4-propan-2-yloxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid
• SMILES: CCOC(=O)c1c(CNc2ccc(OC(C)C)cc2)[nH]c(C(=O)OC(C)(C)C)c1CC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H34N2O5.C2HF3O2/c1-8-18-20(22(27)29-9-2)19(26-21(18)23(28)31-24(5,6)7)14-25-16-10-12-17(13-11-16)30-15(3)4;3-2(4,5)1(6)7/h10-13,15,25-26H,8-9,14H2,1-7H3;(H,6,7)
• InChIKey: LOFJKTIKTJWSSN-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 126.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.57
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(4-propan-2-yloxyanilino)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-[(4-propan-2-yloxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid (CID 171925703) is 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(4-propan-2-yloxyanilino)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-[(4-propan-2-yloxyanilino)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-[(4-propan-2-yloxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1c(CNc2ccc(OC(C)C)cc2)[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-[(4-propan-2-yloxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is LOFJKTIKTJWSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O5.C2HF3O2/c1-8-18-20(22(27)29-9-2)19(26-21(18)23(28)31-24(5,6)7)14-25-16-10-12-17(13-11-16)30-15(3)4;3-2(4,5)1(6)7/h10-13,15,25-26H,8-9,14H2,1-7H3;(H,6,7).

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

2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(4-propan-2-yloxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 544.57 g/mol, XLogP of 5.74, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(4-propan-2-yloxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171925703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).