[(E,1R,2R)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate

C26H24Br3N3O5 — CID 23948374

About [(E,1R,2R)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate

[(E,1R,2R)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate (PubChem CID 23948374) has the molecular formula C26H24Br3N3O5 and a molecular weight of 698.21 g/mol. Its IUPAC name is [(E,1R,2R)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1R,2R)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
• PubChem CID: 23948374
• Molecular Formula: C26H24Br3N3O5
• Molecular Weight: 698.21 g/mol
• Exact Mass: 694.93
• IUPAC Name: [(E,1R,2R)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
• SMILES: CCO[C@H](/C=C/C(=O)Nc1ccccc1N)[C@H](OC(=O)Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O
• InChI: InChI=1S/C26H24Br3N3O5/c1-2-36-22(11-12-23(33)32-21-6-4-3-5-20(21)30)25(18-13-16(28)14-19(29)24(18)34)37-26(35)31-17-9-7-15(27)8-10-17/h3-14,22,25,34H,2,30H2,1H3,(H,31,35)(H,32,33)/b12-11+/t22-,25-/m1/s1
• InChIKey: AMXMNDKGKRDVON-BQQFXCQDSA-N
• XLogP: 7.15
• TPSA: 122.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.21
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,1R,2R)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate?

The IUPAC name of [(E,1R,2R)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate (CID 23948374) is [(E,1R,2R)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate.

What is the SMILES notation for [(E,1R,2R)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate?

The canonical SMILES for [(E,1R,2R)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate is CCO[C@H](/C=C/C(=O)Nc1ccccc1N)[C@H](OC(=O)Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O.

What is the InChIKey of [(E,1R,2R)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate?

The InChIKey is AMXMNDKGKRDVON-BQQFXCQDSA-N. The full InChI is InChI=1S/C26H24Br3N3O5/c1-2-36-22(11-12-23(33)32-21-6-4-3-5-20(21)30)25(18-13-16(28)14-19(29)24(18)34)37-26(35)31-17-9-7-15(27)8-10-17/h3-14,22,25,34H,2,30H2,1H3,(H,31,35)(H,32,33)/b12-11+/t22-,25-/m1/s1.

What are the key properties of [(E,1R,2R)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate?

[(E,1R,2R)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate has a molecular weight of 698.21 g/mol, XLogP of 7.15, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R,2R)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate is sourced from PubChem (CID 23948374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).